GENERAL INFO

Title: 000143369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -494.137778495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2001 -0.0003 0.0007 2.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3197 -49.5884 -55.8576 0.0038 0.0016 -4.2992

JOB |

Energies

Energy Value Units
SCF Done: -494.137774006 Eh
Zero-point correction 0.091725 Eh
Thermal correction to Energy 0.100067 Eh
Thermal correction to Enthalpy 0.101011 Eh
Thermal correction to Gibbs Free Energy 0.057598 Eh
Sum of electronic and zero-point Energies -494.046049 Eh
Sum of electronic and thermal Energies -494.037707 Eh
Sum of electronic and thermal Enthalpies -494.036763 Eh
Sum of electronic and thermal Free Energies -494.080176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2002 0.0000 -0.0009 2.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2230 -49.0258 -56.4206 -0.0004 -0.0002 -3.8256

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