GENERAL INFO

Title: P2_product_4a_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314031
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C18H18
Calculation type: Single point Structure
Method(s): RPBE1PBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -695.434776284 Eh
Zero-point correction 0.306192 Eh
Thermal correction to Energy 0.322448 Eh
Thermal correction to Enthalpy 0.323393 Eh
Thermal correction to Gibbs Free Energy 0.258522 Eh
Sum of electronic and zero-point Energies -695.128585 Eh
Sum of electronic and thermal Energies -695.112328 Eh
Sum of electronic and thermal Enthalpies -695.111384 Eh
Sum of electronic and thermal Free Energies -695.176254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1572 -0.2889 0.0264 0.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1972 -104.8000 -96.2150 -5.6732 -2.5406 -4.5076

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