GENERAL INFO

Title: 000136586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69482
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: -384.505762749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 0.0013 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0029 -45.0189 -52.1966 -6.3995 -0.5509 0.6170

JOB |

Energies

Energy Value Units
SCF Done: -384.505768621 Eh
Zero-point correction 0.146552 Eh
Thermal correction to Energy 0.156733 Eh
Thermal correction to Enthalpy 0.157677 Eh
Thermal correction to Gibbs Free Energy 0.109207 Eh
Sum of electronic and zero-point Energies -384.359217 Eh
Sum of electronic and thermal Energies -384.349036 Eh
Sum of electronic and thermal Enthalpies -384.348091 Eh
Sum of electronic and thermal Free Energies -384.396562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 0.0013 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8578 -45.1112 -52.2493 -6.4668 -0.0142 0.0441

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