GENERAL INFO

Title: 000097996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.040428468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1477 -0.5927 1.5225 4.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8260 -88.0921 -93.1156 -4.8478 6.1731 -0.3299

JOB |

Energies

Energy Value Units
SCF Done: -621.040381167 Eh
Zero-point correction 0.322273 Eh
Thermal correction to Energy 0.339598 Eh
Thermal correction to Enthalpy 0.340542 Eh
Thermal correction to Gibbs Free Energy 0.278203 Eh
Sum of electronic and zero-point Energies -620.718108 Eh
Sum of electronic and thermal Energies -620.700784 Eh
Sum of electronic and thermal Enthalpies -620.699839 Eh
Sum of electronic and thermal Free Energies -620.762178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1378 -0.7250 -1.4921 4.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7722 -88.5467 -92.9052 5.6369 6.0700 0.2227

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