GENERAL INFO

Title: 000108834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -580.626278436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8742 2.6418 -0.5597 3.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1958 -83.9642 -87.3599 -10.0805 0.1973 0.3977

JOB |

Energies

Energy Value Units
SCF Done: -580.626265276 Eh
Zero-point correction 0.274169 Eh
Thermal correction to Energy 0.289189 Eh
Thermal correction to Enthalpy 0.290134 Eh
Thermal correction to Gibbs Free Energy 0.231401 Eh
Sum of electronic and zero-point Energies -580.352096 Eh
Sum of electronic and thermal Energies -580.337076 Eh
Sum of electronic and thermal Enthalpies -580.336132 Eh
Sum of electronic and thermal Free Energies -580.394864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8627 -2.6476 -0.5897 3.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2668 -84.1811 -87.3120 -10.2268 -0.0634 -0.4031

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