GENERAL INFO

Title: 000011393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -612.956046867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6259 -1.2644 0.3287 1.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5044 -77.5144 -81.1384 5.9916 -2.1933 -0.6965

JOB |

Energies

Energy Value Units
SCF Done: -612.955995874 Eh
Zero-point correction 0.186397 Eh
Thermal correction to Energy 0.197801 Eh
Thermal correction to Enthalpy 0.198745 Eh
Thermal correction to Gibbs Free Energy 0.147065 Eh
Sum of electronic and zero-point Energies -612.769599 Eh
Sum of electronic and thermal Energies -612.758195 Eh
Sum of electronic and thermal Enthalpies -612.757251 Eh
Sum of electronic and thermal Free Energies -612.808931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7097 -1.2580 0.1125 1.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0873 -76.4497 -81.2999 6.2464 -1.0166 0.0138

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