GENERAL INFO

Title: 000092991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59592
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: -348.700869154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2243 3.1903 0.0506 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6087 -57.5326 -47.6540 3.3007 0.3238 -0.2369

JOB |

Energies

Energy Value Units
SCF Done: -348.700868929 Eh
Zero-point correction 0.174518 Eh
Thermal correction to Energy 0.182985 Eh
Thermal correction to Enthalpy 0.183929 Eh
Thermal correction to Gibbs Free Energy 0.141219 Eh
Sum of electronic and zero-point Energies -348.526351 Eh
Sum of electronic and thermal Energies -348.517884 Eh
Sum of electronic and thermal Enthalpies -348.516940 Eh
Sum of electronic and thermal Free Energies -348.559650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0904 -3.1966 0.0583 3.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3617 -58.0908 -47.6563 3.0926 -0.3249 0.3023

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