GENERAL INFO

Title: 000291153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O3
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: -610.759986603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1344 2.9759 0.0003 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6669 -73.5564 -77.3701 -8.7529 -0.0022 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -610.759989011 Eh
Zero-point correction 0.155530 Eh
Thermal correction to Energy 0.166499 Eh
Thermal correction to Enthalpy 0.167444 Eh
Thermal correction to Gibbs Free Energy 0.118022 Eh
Sum of electronic and zero-point Energies -610.604459 Eh
Sum of electronic and thermal Energies -610.593490 Eh
Sum of electronic and thermal Enthalpies -610.592546 Eh
Sum of electronic and thermal Free Energies -610.641967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0941 -2.9910 0.0003 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1019 -73.8004 -77.3701 -8.0566 0.0025 0.0001

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