GENERAL INFO

Title: 000078055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -611.754948674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7935 0.4960 -0.0002 4.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8789 -68.5652 -83.0640 -0.1446 -0.0010 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -611.754950351 Eh
Zero-point correction 0.164557 Eh
Thermal correction to Energy 0.174516 Eh
Thermal correction to Enthalpy 0.175460 Eh
Thermal correction to Gibbs Free Energy 0.129043 Eh
Sum of electronic and zero-point Energies -611.590394 Eh
Sum of electronic and thermal Energies -611.580435 Eh
Sum of electronic and thermal Enthalpies -611.579490 Eh
Sum of electronic and thermal Free Energies -611.625907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7856 -0.5674 0.0001 4.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4151 -68.5891 -83.0638 -0.3136 0.0008 -0.0009

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