GENERAL INFO

Title: 000139925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.307130722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7845 -0.4545 1.4514 1.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3824 -69.0060 -76.8213 -1.2174 0.8894 2.8919

JOB |

Energies

Energy Value Units
SCF Done: -503.307108508 Eh
Zero-point correction 0.238949 Eh
Thermal correction to Energy 0.251260 Eh
Thermal correction to Enthalpy 0.252204 Eh
Thermal correction to Gibbs Free Energy 0.201174 Eh
Sum of electronic and zero-point Energies -503.068160 Eh
Sum of electronic and thermal Energies -503.055848 Eh
Sum of electronic and thermal Enthalpies -503.054904 Eh
Sum of electronic and thermal Free Energies -503.105934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8777 -0.1623 1.4603 1.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6142 -68.0536 -77.8050 -1.0276 0.1972 0.9240

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