GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne06-ec2-h2o/3e-pcy3-6cne06-ec2-h2o-opt 3e_pcy3_6cne06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5773
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H55BNO5PPd
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: -2288.35099314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8348 -6.7282 -2.4295 7.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.3484 -333.4894 -280.0625 -44.2117 -10.9256 -13.4702

JOB |

Energies

Energy Value Units
SCF Done: -2288.35099314 Eh
Zero-point correction 0.834622 Eh
Thermal correction to Energy 0.882483 Eh
Thermal correction to Enthalpy 0.883427 Eh
Thermal correction to Gibbs Free Energy 0.750790 Eh
Sum of electronic and zero-point Energies -2287.516372 Eh
Sum of electronic and thermal Energies -2287.468511 Eh
Sum of electronic and thermal Enthalpies -2287.467566 Eh
Sum of electronic and thermal Free Energies -2287.600203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8348 -6.7282 -2.4295 7.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.3483 -333.4893 -280.0625 -44.2116 -10.9256 -13.4703

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