GENERAL INFO

Title: 000006844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 3
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: -648.844583775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8230 0.8223 0.0421 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4998 -72.3330 -84.6894 -9.9189 0.0628 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -648.844593014 Eh
Zero-point correction 0.161654 Eh
Thermal correction to Energy 0.172969 Eh
Thermal correction to Enthalpy 0.173913 Eh
Thermal correction to Gibbs Free Energy 0.123776 Eh
Sum of electronic and zero-point Energies -648.682939 Eh
Sum of electronic and thermal Energies -648.671624 Eh
Sum of electronic and thermal Enthalpies -648.670680 Eh
Sum of electronic and thermal Free Energies -648.720817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8121 -0.8726 0.0093 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4669 -72.5387 -84.6903 9.6960 -0.0043 0.0266

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