GENERAL INFO

Title: 000104569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 1
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: -619.883390313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4884 -0.0814 -0.1893 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8525 -87.0042 -95.2602 5.4925 -0.6630 -0.4200

JOB |

Energies

Energy Value Units
SCF Done: -619.883364580 Eh
Zero-point correction 0.300986 Eh
Thermal correction to Energy 0.316330 Eh
Thermal correction to Enthalpy 0.317274 Eh
Thermal correction to Gibbs Free Energy 0.260603 Eh
Sum of electronic and zero-point Energies -619.582378 Eh
Sum of electronic and thermal Energies -619.567035 Eh
Sum of electronic and thermal Enthalpies -619.566091 Eh
Sum of electronic and thermal Free Energies -619.622762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4920 -0.0110 0.1774 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3542 -86.3173 -95.2834 -5.7214 0.4606 -0.2920

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