GENERAL INFO

Title: 000237886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2
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: -612.926695293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7505 -76.4498 -85.0310 6.6921 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -612.926697819 Eh
Zero-point correction 0.185093 Eh
Thermal correction to Energy 0.196659 Eh
Thermal correction to Enthalpy 0.197603 Eh
Thermal correction to Gibbs Free Energy 0.147852 Eh
Sum of electronic and zero-point Energies -612.741605 Eh
Sum of electronic and thermal Energies -612.730039 Eh
Sum of electronic and thermal Enthalpies -612.729094 Eh
Sum of electronic and thermal Free Energies -612.778846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8621 -76.3384 -85.0310 6.8288 0.0004 -0.0002

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