GENERAL INFO

Title: acid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19951
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C7H6O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -420.822148679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3587 -1.3548 -0.0007 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3080 -49.5632 -53.0225 -5.1739 -0.0013 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -420.822148679 Eh
Zero-point correction 0.115936 Eh
Thermal correction to Energy 0.123027 Eh
Thermal correction to Enthalpy 0.123972 Eh
Thermal correction to Gibbs Free Energy 0.083940 Eh
Sum of electronic and zero-point Energies -420.706212 Eh
Sum of electronic and thermal Energies -420.699121 Eh
Sum of electronic and thermal Enthalpies -420.698177 Eh
Sum of electronic and thermal Free Energies -420.738209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3587 -1.3548 -0.0007 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3080 -49.5633 -53.0225 -5.1739 -0.0013 0.0038

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