GENERAL INFO

Title: 000020622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13716
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: -384.541689097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5787 0.0475 0.2612 0.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0138 -55.7468 -45.5030 -0.0212 1.8613 -1.8225

JOB |

Energies

Energy Value Units
SCF Done: -384.541682234 Eh
Zero-point correction 0.149437 Eh
Thermal correction to Energy 0.158115 Eh
Thermal correction to Enthalpy 0.159059 Eh
Thermal correction to Gibbs Free Energy 0.114685 Eh
Sum of electronic and zero-point Energies -384.392245 Eh
Sum of electronic and thermal Energies -384.383567 Eh
Sum of electronic and thermal Enthalpies -384.382623 Eh
Sum of electronic and thermal Free Energies -384.426998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5799 -0.0409 0.2597 0.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9942 -55.6141 -45.6762 -0.0151 -1.7907 2.1529

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