GENERAL INFO

Title: 000093050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59550
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: -348.609284269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3371 -0.6819 -0.7941 2.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4099 -41.7599 -50.2153 2.7054 -1.4007 2.7563

JOB |

Energies

Energy Value Units
SCF Done: -348.609279667 Eh
Zero-point correction 0.170200 Eh
Thermal correction to Energy 0.180577 Eh
Thermal correction to Enthalpy 0.181521 Eh
Thermal correction to Gibbs Free Energy 0.134314 Eh
Sum of electronic and zero-point Energies -348.439079 Eh
Sum of electronic and thermal Energies -348.428703 Eh
Sum of electronic and thermal Enthalpies -348.427759 Eh
Sum of electronic and thermal Free Energies -348.474966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2971 -0.8127 0.7879 2.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2820 -41.6046 -50.2635 -1.4945 -1.6824 -2.5480

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