GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee04-ts-ec1-ec2/3e-pcy3-6omee04-ts-ec1-ec2-opt 3e_pcy3_6omee04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5703
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
Calculation type: Geometry optimization TS
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: -2234.22248614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7072 -4.2169 -2.1354 5.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3988 -255.0232 -281.7828 -1.3422 2.6987 8.9406

JOB |

Energies

Energy Value Units
SCF Done: -2234.22248614 Eh
Zero-point correction 0.840285 Eh
Thermal correction to Energy 0.886386 Eh
Thermal correction to Enthalpy 0.887330 Eh
Thermal correction to Gibbs Free Energy 0.762930 Eh
Sum of electronic and zero-point Energies -2233.382202 Eh
Sum of electronic and thermal Energies -2233.336101 Eh
Sum of electronic and thermal Enthalpies -2233.335156 Eh
Sum of electronic and thermal Free Energies -2233.459556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7072 -4.2169 -2.1355 5.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3988 -255.0234 -281.7829 -1.3423 2.6987 8.9405

Report data Creative Commons License
This HTML file Creative Commons License