GENERAL INFO

Title: 000282224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.456218710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2939 0.0000 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6390 -105.2667 -124.3870 0.0000 -4.1554 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -848.456230730 Eh
Zero-point correction 0.350295 Eh
Thermal correction to Energy 0.371464 Eh
Thermal correction to Enthalpy 0.372408 Eh
Thermal correction to Gibbs Free Energy 0.300813 Eh
Sum of electronic and zero-point Energies -848.105936 Eh
Sum of electronic and thermal Energies -848.084766 Eh
Sum of electronic and thermal Enthalpies -848.083822 Eh
Sum of electronic and thermal Free Energies -848.155418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2940 0.0000 3.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4635 -104.9826 -124.5624 0.0000 3.8046 0.0000

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