GENERAL INFO

Title: 000275159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -847.247834899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1149 -4.0478 0.3790 4.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9727 -122.7911 -113.3011 -3.2060 1.4617 6.3861

JOB |

Energies

Energy Value Units
SCF Done: -847.247799280 Eh
Zero-point correction 0.327465 Eh
Thermal correction to Energy 0.347144 Eh
Thermal correction to Enthalpy 0.348089 Eh
Thermal correction to Gibbs Free Energy 0.276807 Eh
Sum of electronic and zero-point Energies -846.920334 Eh
Sum of electronic and thermal Energies -846.900655 Eh
Sum of electronic and thermal Enthalpies -846.899711 Eh
Sum of electronic and thermal Free Energies -846.970992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8199 3.6554 2.0808 4.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6332 -116.3171 -119.4127 -1.6523 -1.9024 -7.2676

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