GENERAL INFO

Title: 000015731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11221
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: -612.920523453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -1.5080 1.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2837 -82.8955 -68.0669 -4.6321 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -612.920521811 Eh
Zero-point correction 0.184672 Eh
Thermal correction to Energy 0.196390 Eh
Thermal correction to Enthalpy 0.197334 Eh
Thermal correction to Gibbs Free Energy 0.147006 Eh
Sum of electronic and zero-point Energies -612.735850 Eh
Sum of electronic and thermal Energies -612.724132 Eh
Sum of electronic and thermal Enthalpies -612.723188 Eh
Sum of electronic and thermal Free Energies -612.773516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5080 0.0000 1.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3171 -68.2672 -82.8622 0.0000 -4.6912 0.0001

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