GENERAL INFO

Title: 000013546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9953
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: -384.586191445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1477 1.1890 -0.1799 1.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4504 -51.9365 -49.0026 1.0163 -0.0590 0.5673

JOB |

Energies

Energy Value Units
SCF Done: -384.586193460 Eh
Zero-point correction 0.147504 Eh
Thermal correction to Energy 0.157515 Eh
Thermal correction to Enthalpy 0.158459 Eh
Thermal correction to Gibbs Free Energy 0.111875 Eh
Sum of electronic and zero-point Energies -384.438690 Eh
Sum of electronic and thermal Energies -384.428678 Eh
Sum of electronic and thermal Enthalpies -384.427734 Eh
Sum of electronic and thermal Free Energies -384.474318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1391 -1.2108 0.0085 1.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4053 -52.0153 -48.9033 0.8622 -0.0019 0.0024

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