GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-13-t1/3u-tbumephos-13-t1-opt 3u-tbumephos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3739
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO4PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1997.39650579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5741 0.0906 -1.5542 3.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0730 -233.9483 -257.3652 1.2915 10.1270 -5.9883

JOB |

Energies

Energy Value Units
SCF Done: -1997.40838949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4222 -0.1972 -2.3736 5.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0108 -232.4336 -256.6208 3.7759 12.6015 -4.9367

JOB |

Energies

Energy Value Units
SCF Done: -1997.40838949 Eh
Zero-point correction 0.629642 Eh
Thermal correction to Energy 0.671029 Eh
Thermal correction to Enthalpy 0.671973 Eh
Thermal correction to Gibbs Free Energy 0.559576 Eh
Sum of electronic and zero-point Energies -1996.778748 Eh
Sum of electronic and thermal Energies -1996.737361 Eh
Sum of electronic and thermal Enthalpies -1996.736417 Eh
Sum of electronic and thermal Free Energies -1996.848814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4222 -0.1972 -2.3736 5.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0108 -232.4336 -256.6208 3.7759 12.6014 -4.9367

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