GENERAL INFO

Title: 000070264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47246
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: -348.664407466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3313 1.6563 -1.1013 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7751 -48.5419 -50.2980 3.5177 -3.0467 0.1452

JOB |

Energies

Energy Value Units
SCF Done: -348.664363915 Eh
Zero-point correction 0.174871 Eh
Thermal correction to Energy 0.183234 Eh
Thermal correction to Enthalpy 0.184179 Eh
Thermal correction to Gibbs Free Energy 0.142032 Eh
Sum of electronic and zero-point Energies -348.489493 Eh
Sum of electronic and thermal Energies -348.481129 Eh
Sum of electronic and thermal Enthalpies -348.480185 Eh
Sum of electronic and thermal Free Energies -348.522332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2195 1.6941 1.0714 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2546 -48.8912 -50.6846 -3.4387 -2.7576 -0.5936

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