GENERAL INFO

Title: 000012497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12727
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: -498.764133034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0390 0.0170 -1.4673 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5658 -57.1301 -72.8693 0.0584 -5.6442 0.1127

JOB |

Energies

Energy Value Units
SCF Done: -498.764134468 Eh
Zero-point correction 0.166415 Eh
Thermal correction to Energy 0.176262 Eh
Thermal correction to Enthalpy 0.177206 Eh
Thermal correction to Gibbs Free Energy 0.129688 Eh
Sum of electronic and zero-point Energies -498.597719 Eh
Sum of electronic and thermal Energies -498.587873 Eh
Sum of electronic and thermal Enthalpies -498.586928 Eh
Sum of electronic and thermal Free Energies -498.634447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 -0.0150 -1.4670 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6232 -57.1297 -72.6646 0.0516 5.5467 -0.0861

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