GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne06-ec2-h2o/3h-ptbu3-6cne06-ec2-h2o-opt 3h_ptbu3_6cne06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5625
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H49BNO5PPd
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: -2056.48529120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1100 -9.8186 1.5874 10.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.3097 -268.9950 -255.9045 25.1790 -28.3516 8.3181

JOB |

Energies

Energy Value Units
SCF Done: -2056.48529120 Eh
Zero-point correction 0.723183 Eh
Thermal correction to Energy 0.768850 Eh
Thermal correction to Enthalpy 0.769794 Eh
Thermal correction to Gibbs Free Energy 0.648331 Eh
Sum of electronic and zero-point Energies -2055.762108 Eh
Sum of electronic and thermal Energies -2055.716441 Eh
Sum of electronic and thermal Enthalpies -2055.715497 Eh
Sum of electronic and thermal Free Energies -2055.836960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1100 -9.8186 1.5874 10.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.3104 -268.9953 -255.9047 25.1794 -28.3519 8.3183

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