GENERAL INFO

Title: 000012191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6573
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: -384.585876662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4815 1.6864 -0.0004 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2147 -52.9201 -48.8936 1.5192 -0.0003 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -384.585875350 Eh
Zero-point correction 0.148008 Eh
Thermal correction to Energy 0.157746 Eh
Thermal correction to Enthalpy 0.158690 Eh
Thermal correction to Gibbs Free Energy 0.112478 Eh
Sum of electronic and zero-point Energies -384.437867 Eh
Sum of electronic and thermal Energies -384.428129 Eh
Sum of electronic and thermal Enthalpies -384.427185 Eh
Sum of electronic and thermal Free Energies -384.473397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 -1.6846 0.0000 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1473 -53.0850 -48.8936 1.5200 0.0001 -0.0001

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