GENERAL INFO

Title: 000024115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -384.582906933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1399 0.0887 0.5266 0.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4808 -57.9260 -46.7295 -4.5282 1.5453 0.3319

JOB |

Energies

Energy Value Units
SCF Done: -384.582881791 Eh
Zero-point correction 0.146847 Eh
Thermal correction to Energy 0.156872 Eh
Thermal correction to Enthalpy 0.157816 Eh
Thermal correction to Gibbs Free Energy 0.111091 Eh
Sum of electronic and zero-point Energies -384.436035 Eh
Sum of electronic and thermal Energies -384.426010 Eh
Sum of electronic and thermal Enthalpies -384.425065 Eh
Sum of electronic and thermal Free Energies -384.471790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2887 0.1536 0.4447 0.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4137 -56.5823 -47.7367 -4.5772 1.7879 3.3144

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