GENERAL INFO

Title: 000086651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58432
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: -423.842562216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4181 -1.5264 0.4093 1.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4759 -58.7478 -55.4777 -1.9898 0.1051 0.8201

JOB |

Energies

Energy Value Units
SCF Done: -423.842561832 Eh
Zero-point correction 0.175374 Eh
Thermal correction to Energy 0.186499 Eh
Thermal correction to Enthalpy 0.187443 Eh
Thermal correction to Gibbs Free Energy 0.138454 Eh
Sum of electronic and zero-point Energies -423.667188 Eh
Sum of electronic and thermal Energies -423.656063 Eh
Sum of electronic and thermal Enthalpies -423.655119 Eh
Sum of electronic and thermal Free Energies -423.704108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4505 -1.3702 0.7698 1.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3678 -58.3346 -56.2025 -1.1712 1.1082 1.6665

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