GENERAL INFO

Title: 000031217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.690312724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2535 2.5586 -2.1039 3.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0858 -59.7406 -69.1527 7.1062 -8.8045 1.6285

JOB |

Energies

Energy Value Units
SCF Done: -498.690295538 Eh
Zero-point correction 0.167302 Eh
Thermal correction to Energy 0.177182 Eh
Thermal correction to Enthalpy 0.178126 Eh
Thermal correction to Gibbs Free Energy 0.130880 Eh
Sum of electronic and zero-point Energies -498.522993 Eh
Sum of electronic and thermal Energies -498.513114 Eh
Sum of electronic and thermal Enthalpies -498.512170 Eh
Sum of electronic and thermal Free Energies -498.559415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2463 2.6477 -1.9916 3.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0685 -59.5433 -69.6302 7.2338 -8.1072 2.1819

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