GENERAL INFO

Title: /vacuum/complexes ph3cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cu 1 N 1 P 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -633.384808374 Eh
Zero-point correction 0.035031 Eh
Thermal correction to Energy 0.041688 Eh
Thermal correction to Enthalpy 0.042632 Eh
Thermal correction to Gibbs Free Energy 0.005328 Eh
Sum of electronic and zero-point Energies -633.349778 Eh
Sum of electronic and thermal Energies -633.343120 Eh
Sum of electronic and thermal Enthalpies -633.342176 Eh
Sum of electronic and thermal Free Energies -633.379480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -10.4618 10.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8506 -37.8506 -51.6336 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License