GENERAL INFO

Title: 000182705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113789
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: -383.365762106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3820 -0.5257 -0.2954 0.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2722 -45.7859 -57.7882 -0.5737 -7.4408 4.1549

JOB |

Energies

Energy Value Units
SCF Done: -383.365756721 Eh
Zero-point correction 0.124487 Eh
Thermal correction to Energy 0.133709 Eh
Thermal correction to Enthalpy 0.134653 Eh
Thermal correction to Gibbs Free Energy 0.087994 Eh
Sum of electronic and zero-point Energies -383.241270 Eh
Sum of electronic and thermal Energies -383.232048 Eh
Sum of electronic and thermal Enthalpies -383.231104 Eh
Sum of electronic and thermal Free Energies -383.277762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 0.0855 0.6393 0.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4572 -55.0930 -45.7514 -10.6634 -1.6048 -0.1926

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