GENERAL INFO

Title: 000010667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -534.407727696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9669 -3.7226 0.0004 7.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8443 -63.7153 -70.3312 -7.7156 0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -534.407728469 Eh
Zero-point correction 0.129488 Eh
Thermal correction to Energy 0.138350 Eh
Thermal correction to Enthalpy 0.139294 Eh
Thermal correction to Gibbs Free Energy 0.095038 Eh
Sum of electronic and zero-point Energies -534.278241 Eh
Sum of electronic and thermal Energies -534.269379 Eh
Sum of electronic and thermal Enthalpies -534.268435 Eh
Sum of electronic and thermal Free Energies -534.312690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9712 3.7156 0.0004 7.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6295 -63.6210 -70.3312 -7.5712 -0.0012 -0.0011

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