GENERAL INFO

Title: 000152152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98963
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: -648.829025356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4049 1.3224 0.1097 1.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9443 -87.3957 -81.6190 20.0884 -0.3970 -1.2098

JOB |

Energies

Energy Value Units
SCF Done: -648.829028146 Eh
Zero-point correction 0.160877 Eh
Thermal correction to Energy 0.172401 Eh
Thermal correction to Enthalpy 0.173345 Eh
Thermal correction to Gibbs Free Energy 0.122879 Eh
Sum of electronic and zero-point Energies -648.668151 Eh
Sum of electronic and thermal Energies -648.656627 Eh
Sum of electronic and thermal Enthalpies -648.655683 Eh
Sum of electronic and thermal Free Energies -648.706150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4036 1.3283 0.0039 1.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9323 -87.5382 -81.6417 20.1394 -0.0213 0.0205

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