GENERAL INFO

Title: 000263639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O
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: -348.665573996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2683 -2.9660 0.0333 2.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1451 -52.5874 -48.5697 -1.9953 0.0225 0.0570

JOB |

Energies

Energy Value Units
SCF Done: -348.665574027 Eh
Zero-point correction 0.172637 Eh
Thermal correction to Energy 0.181983 Eh
Thermal correction to Enthalpy 0.182928 Eh
Thermal correction to Gibbs Free Energy 0.137707 Eh
Sum of electronic and zero-point Energies -348.492937 Eh
Sum of electronic and thermal Energies -348.483591 Eh
Sum of electronic and thermal Enthalpies -348.482647 Eh
Sum of electronic and thermal Free Energies -348.527867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2556 -2.9673 -0.0001 2.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1220 -52.6850 -48.5690 -2.2516 0.0009 0.0004

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