GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee06-ec2-h2o/3e-pcy3-6omee06-ec2-h2o-opt 3e_pcy3_6omee06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5699
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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: -2310.58580676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1894 -1.6756 0.0908 4.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5417 -288.9107 -276.6905 3.4260 9.0468 9.0705

JOB |

Energies

Energy Value Units
SCF Done: -2310.58580676 Eh
Zero-point correction 0.867327 Eh
Thermal correction to Energy 0.915975 Eh
Thermal correction to Enthalpy 0.916919 Eh
Thermal correction to Gibbs Free Energy 0.783166 Eh
Sum of electronic and zero-point Energies -2309.718479 Eh
Sum of electronic and thermal Energies -2309.669832 Eh
Sum of electronic and thermal Enthalpies -2309.668887 Eh
Sum of electronic and thermal Free Energies -2309.802641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1894 -1.6756 0.0908 4.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5418 -288.9107 -276.6906 3.4259 9.0467 9.0704

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