GENERAL INFO

Title: 000061502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44806
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: -383.388912040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6555 0.1490 0.3251 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3060 -50.6137 -47.1490 -0.7164 0.2657 0.1434

JOB |

Energies

Energy Value Units
SCF Done: -383.388910566 Eh
Zero-point correction 0.128829 Eh
Thermal correction to Energy 0.135980 Eh
Thermal correction to Enthalpy 0.136924 Eh
Thermal correction to Gibbs Free Energy 0.097614 Eh
Sum of electronic and zero-point Energies -383.260082 Eh
Sum of electronic and thermal Energies -383.252931 Eh
Sum of electronic and thermal Enthalpies -383.251986 Eh
Sum of electronic and thermal Free Energies -383.291297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6556 -0.1306 0.3315 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4453 -50.6097 -47.1444 -0.7146 -0.2548 -0.0987

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