GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-08-c3-boh3/3l-phdavephos-08-c3-boh3-opt 3l-phdavephos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4355
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H37BNO5PPd
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: -2315.60904607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8335 -3.0509 1.2221 3.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2308 -269.8237 -270.0072 0.7934 4.6230 -5.4844

JOB |

Energies

Energy Value Units
SCF Done: -2315.60904607 Eh
Zero-point correction 0.639814 Eh
Thermal correction to Energy 0.683832 Eh
Thermal correction to Enthalpy 0.684776 Eh
Thermal correction to Gibbs Free Energy 0.562582 Eh
Sum of electronic and zero-point Energies -2314.969232 Eh
Sum of electronic and thermal Energies -2314.925214 Eh
Sum of electronic and thermal Enthalpies -2314.924270 Eh
Sum of electronic and thermal Free Energies -2315.046464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8335 -3.0509 1.2221 3.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2312 -269.8240 -270.0074 0.7934 4.6229 -5.4843

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