GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne04-ts-ec1-ec2/3h-ptbu3-6cne04-ts-ec1-ec2-opt 3h_ptbu3_6cne04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5629
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H47BNO4PPd
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: -1980.10884692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4643 -2.5600 -0.3474 5.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7172 -289.3644 -252.8850 17.5941 -0.1461 -27.2875

JOB |

Energies

Energy Value Units
SCF Done: -1980.10884692 Eh
Zero-point correction 0.695154 Eh
Thermal correction to Energy 0.738791 Eh
Thermal correction to Enthalpy 0.739735 Eh
Thermal correction to Gibbs Free Energy 0.623102 Eh
Sum of electronic and zero-point Energies -1979.413692 Eh
Sum of electronic and thermal Energies -1979.370056 Eh
Sum of electronic and thermal Enthalpies -1979.369112 Eh
Sum of electronic and thermal Free Energies -1979.485745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4643 -2.5600 -0.3475 5.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7173 -289.3646 -252.8851 17.5941 -0.1460 -27.2877

Report data Creative Commons License
This HTML file Creative Commons License