GENERAL INFO

Title: 000140065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73993
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: -423.832791326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2379 0.7646 1.5082 1.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5214 -50.1427 -60.6943 0.9938 -4.6237 -2.6313

JOB |

Energies

Energy Value Units
SCF Done: -423.832746143 Eh
Zero-point correction 0.175065 Eh
Thermal correction to Energy 0.185991 Eh
Thermal correction to Enthalpy 0.186935 Eh
Thermal correction to Gibbs Free Energy 0.138300 Eh
Sum of electronic and zero-point Energies -423.657682 Eh
Sum of electronic and thermal Energies -423.646755 Eh
Sum of electronic and thermal Enthalpies -423.645811 Eh
Sum of electronic and thermal Free Energies -423.694446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2228 0.6237 -1.5738 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4537 -49.7810 -61.1777 -1.4153 -4.4052 1.6948

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