GENERAL INFO

Title: 000228210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O2
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: -382.188066592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1497 -1.7617 0.0006 2.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5469 -45.0390 -47.8533 -5.6201 0.0029 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -382.188072888 Eh
Zero-point correction 0.104849 Eh
Thermal correction to Energy 0.111839 Eh
Thermal correction to Enthalpy 0.112783 Eh
Thermal correction to Gibbs Free Energy 0.073401 Eh
Sum of electronic and zero-point Energies -382.083224 Eh
Sum of electronic and thermal Energies -382.076234 Eh
Sum of electronic and thermal Enthalpies -382.075290 Eh
Sum of electronic and thermal Free Energies -382.114672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0912 -1.8308 -0.0006 2.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8818 -45.5729 -47.8534 5.4599 0.0027 0.0013

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