GENERAL INFO

Title: 000060983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.833494822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3331 0.1401 0.0454 0.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4531 -58.7898 -59.4187 -2.0647 -3.1496 -6.4148

JOB |

Energies

Energy Value Units
SCF Done: -423.833497923 Eh
Zero-point correction 0.174725 Eh
Thermal correction to Energy 0.186189 Eh
Thermal correction to Enthalpy 0.187133 Eh
Thermal correction to Gibbs Free Energy 0.135738 Eh
Sum of electronic and zero-point Energies -423.658773 Eh
Sum of electronic and thermal Energies -423.647309 Eh
Sum of electronic and thermal Enthalpies -423.646365 Eh
Sum of electronic and thermal Free Energies -423.697760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3526 -0.0895 0.0172 0.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4612 -64.4801 -52.7681 5.2596 -0.0106 0.0350

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