GENERAL INFO

Title: P3_product_5a_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314037
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: -695.424765784 Eh
Zero-point correction 0.305988 Eh
Thermal correction to Energy 0.322174 Eh
Thermal correction to Enthalpy 0.323118 Eh
Thermal correction to Gibbs Free Energy 0.260333 Eh
Sum of electronic and zero-point Energies -695.118778 Eh
Sum of electronic and thermal Energies -695.102592 Eh
Sum of electronic and thermal Enthalpies -695.101648 Eh
Sum of electronic and thermal Free Energies -695.164433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0601 0.0507 -0.0540 0.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8347 -98.9587 -103.4377 2.6702 -8.4462 3.4124

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