GENERAL INFO

Title: 000145421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -382.138243003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0186 0.0002 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1711 -48.2947 -51.7439 0.0065 -6.1336 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -382.138251167 Eh
Zero-point correction 0.102139 Eh
Thermal correction to Energy 0.110508 Eh
Thermal correction to Enthalpy 0.111452 Eh
Thermal correction to Gibbs Free Energy 0.068573 Eh
Sum of electronic and zero-point Energies -382.036112 Eh
Sum of electronic and thermal Energies -382.027744 Eh
Sum of electronic and thermal Enthalpies -382.026799 Eh
Sum of electronic and thermal Free Energies -382.069678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0002 0.0187 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6008 -52.3140 -48.2801 5.1129 0.0004 0.0020

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