GENERAL INFO

Title: 000140185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108380
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: -348.643074156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4750 0.6289 -0.3906 1.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8350 -51.0375 -48.2209 -1.6417 0.1900 1.4350

JOB |

Energies

Energy Value Units
SCF Done: -348.643075323 Eh
Zero-point correction 0.170989 Eh
Thermal correction to Energy 0.180863 Eh
Thermal correction to Enthalpy 0.181807 Eh
Thermal correction to Gibbs Free Energy 0.136098 Eh
Sum of electronic and zero-point Energies -348.472087 Eh
Sum of electronic and thermal Energies -348.462213 Eh
Sum of electronic and thermal Enthalpies -348.461268 Eh
Sum of electronic and thermal Free Energies -348.506977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4596 -0.6404 -0.4281 1.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8740 -51.0041 -48.2566 -1.5665 -0.1998 -1.4874

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