GENERAL INFO

Title: 000092292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60096
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: -621.065794320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7241 3.9122 0.3329 4.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0731 -96.7895 -92.2446 -9.0415 -0.7952 -0.3154

JOB |

Energies

Energy Value Units
SCF Done: -621.065780820 Eh
Zero-point correction 0.324672 Eh
Thermal correction to Energy 0.340787 Eh
Thermal correction to Enthalpy 0.341731 Eh
Thermal correction to Gibbs Free Energy 0.283655 Eh
Sum of electronic and zero-point Energies -620.741109 Eh
Sum of electronic and thermal Energies -620.724994 Eh
Sum of electronic and thermal Enthalpies -620.724050 Eh
Sum of electronic and thermal Free Energies -620.782126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6376 -3.9523 -0.2927 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9090 -97.2520 -92.2216 9.2682 0.7121 -0.1792

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