GENERAL INFO

Title: 000015065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8978
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: -348.674145612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2763 -0.4394 0.3504 3.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6445 -47.7013 -48.0359 -2.2523 1.1399 0.4262

JOB |

Energies

Energy Value Units
SCF Done: -348.674173416 Eh
Zero-point correction 0.171525 Eh
Thermal correction to Energy 0.180923 Eh
Thermal correction to Enthalpy 0.181867 Eh
Thermal correction to Gibbs Free Energy 0.137834 Eh
Sum of electronic and zero-point Energies -348.502648 Eh
Sum of electronic and thermal Energies -348.493250 Eh
Sum of electronic and thermal Enthalpies -348.492306 Eh
Sum of electronic and thermal Free Energies -348.536340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1898 0.8555 -0.3768 3.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2809 -48.5462 -48.0463 3.8003 -1.1324 0.6000

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