GENERAL INFO

Title: 000010400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -348.695739839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6742 0.0005 -0.0064 3.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4859 -46.7761 -48.0263 -0.0086 0.0258 0.3207

JOB |

Energies

Energy Value Units
SCF Done: -348.695741109 Eh
Zero-point correction 0.175769 Eh
Thermal correction to Energy 0.183746 Eh
Thermal correction to Enthalpy 0.184690 Eh
Thermal correction to Gibbs Free Energy 0.141721 Eh
Sum of electronic and zero-point Energies -348.519972 Eh
Sum of electronic and thermal Energies -348.511996 Eh
Sum of electronic and thermal Enthalpies -348.511051 Eh
Sum of electronic and thermal Free Energies -348.554020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6742 0.0027 0.0061 3.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8906 -46.7777 -48.0247 -0.0046 -0.0263 0.3239

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