GENERAL INFO

Title: 000068490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -459.500836331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6466 1.3470 0.1779 4.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0442 -54.5421 -61.0569 -0.8172 0.3336 0.0525

JOB |

Energies

Energy Value Units
SCF Done: -459.500829110 Eh
Zero-point correction 0.139583 Eh
Thermal correction to Energy 0.148392 Eh
Thermal correction to Enthalpy 0.149336 Eh
Thermal correction to Gibbs Free Energy 0.105304 Eh
Sum of electronic and zero-point Energies -459.361246 Eh
Sum of electronic and thermal Energies -459.352438 Eh
Sum of electronic and thermal Enthalpies -459.351493 Eh
Sum of electronic and thermal Free Energies -459.395525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6320 -1.4074 0.0073 4.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7934 -54.6513 -61.0382 0.6643 0.0415 -0.0088

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