GENERAL INFO

Title: 000155588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -610.707941370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6559 1.1227 0.0009 6.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4197 -63.5194 -77.5696 13.3320 -0.0006 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -610.707927922 Eh
Zero-point correction 0.154481 Eh
Thermal correction to Energy 0.165677 Eh
Thermal correction to Enthalpy 0.166621 Eh
Thermal correction to Gibbs Free Energy 0.117148 Eh
Sum of electronic and zero-point Energies -610.553446 Eh
Sum of electronic and thermal Energies -610.542251 Eh
Sum of electronic and thermal Enthalpies -610.541307 Eh
Sum of electronic and thermal Free Energies -610.590780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6827 -0.9505 0.0009 6.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9074 -64.2468 -77.5693 13.7922 0.0001 -0.0017

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