GENERAL INFO

Title: 000013247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10167
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: -612.946670022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8070 1.7990 -0.2324 1.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6685 -73.0497 -85.0547 -9.3901 1.4366 -1.9573

JOB |

Energies

Energy Value Units
SCF Done: -612.946645573 Eh
Zero-point correction 0.185194 Eh
Thermal correction to Energy 0.197032 Eh
Thermal correction to Enthalpy 0.197976 Eh
Thermal correction to Gibbs Free Energy 0.145999 Eh
Sum of electronic and zero-point Energies -612.761452 Eh
Sum of electronic and thermal Energies -612.749614 Eh
Sum of electronic and thermal Enthalpies -612.748669 Eh
Sum of electronic and thermal Free Energies -612.800647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9548 -1.7408 -0.0082 1.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9098 -71.0963 -85.3612 9.0559 0.0663 -0.0460

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