GENERAL INFO

Title: 000265580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6O2
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: -534.294838709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1735 4.6791 -0.0018 6.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4680 -71.3198 -69.6170 16.4372 0.0188 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -534.294837783 Eh
Zero-point correction 0.123783 Eh
Thermal correction to Energy 0.135363 Eh
Thermal correction to Enthalpy 0.136307 Eh
Thermal correction to Gibbs Free Energy 0.083997 Eh
Sum of electronic and zero-point Energies -534.171054 Eh
Sum of electronic and thermal Energies -534.159475 Eh
Sum of electronic and thermal Enthalpies -534.158531 Eh
Sum of electronic and thermal Free Energies -534.210841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1222 4.7244 0.0036 6.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2523 -71.7047 -69.6170 -16.1787 0.0168 0.0008

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