GENERAL INFO

Title: 000015195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12631
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: -383.363914635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 -1.6964 0.4337 1.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6729 -48.1282 -49.9503 6.8045 -1.6279 -0.4309

JOB |

Energies

Energy Value Units
SCF Done: -383.363925964 Eh
Zero-point correction 0.124380 Eh
Thermal correction to Energy 0.133616 Eh
Thermal correction to Enthalpy 0.134560 Eh
Thermal correction to Gibbs Free Energy 0.089406 Eh
Sum of electronic and zero-point Energies -383.239546 Eh
Sum of electronic and thermal Energies -383.230310 Eh
Sum of electronic and thermal Enthalpies -383.229366 Eh
Sum of electronic and thermal Free Energies -383.274520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 -1.7510 0.0167 1.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6851 -47.9889 -50.0478 -6.8587 0.0293 0.0423

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