GENERAL INFO

Title: 000003314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -537.959903236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7828 -2.0733 -1.3605 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4097 -63.9257 -72.4143 -4.8387 -4.6715 -2.2083

JOB |

Energies

Energy Value Units
SCF Done: -537.959908052 Eh
Zero-point correction 0.193073 Eh
Thermal correction to Energy 0.205516 Eh
Thermal correction to Enthalpy 0.206461 Eh
Thermal correction to Gibbs Free Energy 0.153624 Eh
Sum of electronic and zero-point Energies -537.766835 Eh
Sum of electronic and thermal Energies -537.754392 Eh
Sum of electronic and thermal Enthalpies -537.753448 Eh
Sum of electronic and thermal Free Energies -537.806284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8200 1.9835 1.4686 2.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0337 -62.9253 -73.4153 4.5141 4.5576 -1.6003

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