GENERAL INFO

Title: 000013254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10162
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: -612.910621170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 2.3720 0.6999 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4797 -73.6584 -81.8919 -5.2694 -1.9748 2.1594

JOB |

Energies

Energy Value Units
SCF Done: -612.910624321 Eh
Zero-point correction 0.184869 Eh
Thermal correction to Energy 0.196376 Eh
Thermal correction to Enthalpy 0.197320 Eh
Thermal correction to Gibbs Free Energy 0.146192 Eh
Sum of electronic and zero-point Energies -612.725755 Eh
Sum of electronic and thermal Energies -612.714248 Eh
Sum of electronic and thermal Enthalpies -612.713304 Eh
Sum of electronic and thermal Free Energies -612.764433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1716 -2.3327 -0.8265 2.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3603 -74.1953 -81.6794 5.0363 2.2228 2.4757

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