GENERAL INFO

Title: 000012077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -533.471015461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8750 2.1627 -0.0010 3.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1379 -59.7551 -64.3840 1.4683 0.0061 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -533.471018330 Eh
Zero-point correction 0.121227 Eh
Thermal correction to Energy 0.130547 Eh
Thermal correction to Enthalpy 0.131491 Eh
Thermal correction to Gibbs Free Energy 0.086068 Eh
Sum of electronic and zero-point Energies -533.349792 Eh
Sum of electronic and thermal Energies -533.340472 Eh
Sum of electronic and thermal Enthalpies -533.339528 Eh
Sum of electronic and thermal Free Energies -533.384951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8925 2.1393 -0.0010 3.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4222 -59.7118 -64.3840 1.4841 0.0065 0.0008

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