GENERAL INFO

Title: 000020756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13625
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: -348.680104757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3803 2.8868 0.0224 3.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6357 -53.3707 -50.1397 0.0516 0.0072 -0.0320

JOB |

Energies

Energy Value Units
SCF Done: -348.680105025 Eh
Zero-point correction 0.171113 Eh
Thermal correction to Energy 0.181259 Eh
Thermal correction to Enthalpy 0.182203 Eh
Thermal correction to Gibbs Free Energy 0.135312 Eh
Sum of electronic and zero-point Energies -348.508992 Eh
Sum of electronic and thermal Energies -348.498846 Eh
Sum of electronic and thermal Enthalpies -348.497902 Eh
Sum of electronic and thermal Free Energies -348.544793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3817 -2.8862 0.0010 3.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4751 -53.5673 -50.1393 -0.0630 -0.0062 -0.0030

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