GENERAL INFO

Title: 000078515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 2
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: -458.293208712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1609 1.4527 0.0000 1.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1581 -56.2416 -61.9371 -4.8040 0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -458.293203022 Eh
Zero-point correction 0.118273 Eh
Thermal correction to Energy 0.125694 Eh
Thermal correction to Enthalpy 0.126638 Eh
Thermal correction to Gibbs Free Energy 0.086480 Eh
Sum of electronic and zero-point Energies -458.174930 Eh
Sum of electronic and thermal Energies -458.167509 Eh
Sum of electronic and thermal Enthalpies -458.166565 Eh
Sum of electronic and thermal Free Energies -458.206723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0749 1.5175 0.0000 1.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7377 -56.5917 -61.9367 -3.8457 0.0003 0.0003

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