GENERAL INFO

Title: 000137605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70874
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: -612.949742133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8385 1.6924 -0.0730 1.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7791 -77.2204 -85.2664 -6.1883 -0.2652 -0.0267

JOB |

Energies

Energy Value Units
SCF Done: -612.949750519 Eh
Zero-point correction 0.186035 Eh
Thermal correction to Energy 0.197781 Eh
Thermal correction to Enthalpy 0.198725 Eh
Thermal correction to Gibbs Free Energy 0.147412 Eh
Sum of electronic and zero-point Energies -612.763715 Eh
Sum of electronic and thermal Energies -612.751970 Eh
Sum of electronic and thermal Enthalpies -612.751025 Eh
Sum of electronic and thermal Free Energies -612.802339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8351 1.6957 0.0050 1.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4932 -77.2431 -85.2693 -5.8908 -0.0056 0.0231

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