GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne05-ec2/3e-pcy3-6cne05-ec2-opt 3e_pcy3_6cne05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5775
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H53BNO4PPd
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: -2212.04049625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 -7.7435 -2.4294 8.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.0434 -312.1083 -277.7453 41.5701 -4.9614 -7.4119

JOB |

Energies

Energy Value Units
SCF Done: -2212.04049625 Eh
Zero-point correction 0.809966 Eh
Thermal correction to Energy 0.855288 Eh
Thermal correction to Enthalpy 0.856232 Eh
Thermal correction to Gibbs Free Energy 0.730860 Eh
Sum of electronic and zero-point Energies -2211.230530 Eh
Sum of electronic and thermal Energies -2211.185208 Eh
Sum of electronic and thermal Enthalpies -2211.184264 Eh
Sum of electronic and thermal Free Energies -2211.309636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 -7.7435 -2.4294 8.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.0434 -312.1082 -277.7453 41.5700 -4.9614 -7.4119

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