GENERAL INFO

Title: 000011525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7143
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: -348.703236707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4118 -0.0001 1.3546 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2267 -47.3034 -48.5766 -0.0007 3.1309 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -348.703240408 Eh
Zero-point correction 0.175137 Eh
Thermal correction to Energy 0.183296 Eh
Thermal correction to Enthalpy 0.184240 Eh
Thermal correction to Gibbs Free Energy 0.142631 Eh
Sum of electronic and zero-point Energies -348.528103 Eh
Sum of electronic and thermal Energies -348.519945 Eh
Sum of electronic and thermal Enthalpies -348.519001 Eh
Sum of electronic and thermal Free Energies -348.560609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4040 0.0000 1.3741 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7262 -47.3034 -48.5861 -0.0001 -3.2781 0.0000

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