GENERAL INFO

Title: 000009232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -383.303698878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.0474 0.0000 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5340 -43.1480 -46.1783 0.0004 7.5549 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -383.303693285 Eh
Zero-point correction 0.128941 Eh
Thermal correction to Energy 0.135531 Eh
Thermal correction to Enthalpy 0.136476 Eh
Thermal correction to Gibbs Free Energy 0.098307 Eh
Sum of electronic and zero-point Energies -383.174752 Eh
Sum of electronic and thermal Energies -383.168162 Eh
Sum of electronic and thermal Enthalpies -383.167218 Eh
Sum of electronic and thermal Free Energies -383.205387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0474 0.0000 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3749 -43.2960 -46.3374 0.0000 -7.6407 0.0000

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