GENERAL INFO

Title: 000085845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53973
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: -648.787075145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6881 -0.7622 0.6414 1.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9115 -91.2897 -84.3254 -3.6565 -5.4749 0.3955

JOB |

Energies

Energy Value Units
SCF Done: -648.787131500 Eh
Zero-point correction 0.160476 Eh
Thermal correction to Energy 0.171828 Eh
Thermal correction to Enthalpy 0.172772 Eh
Thermal correction to Gibbs Free Energy 0.123293 Eh
Sum of electronic and zero-point Energies -648.626656 Eh
Sum of electronic and thermal Energies -648.615304 Eh
Sum of electronic and thermal Enthalpies -648.614360 Eh
Sum of electronic and thermal Free Energies -648.663838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6120 -0.8305 -0.7441 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6453 -90.8609 -85.0571 5.2096 -4.3165 -0.6166

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