GENERAL INFO

Title: 000033134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.421924933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1208 -2.9261 1.0678 3.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6323 -46.0822 -43.2037 -5.3077 1.3057 0.7077

JOB |

Energies

Energy Value Units
SCF Done: -309.421929709 Eh
Zero-point correction 0.142305 Eh
Thermal correction to Energy 0.151316 Eh
Thermal correction to Enthalpy 0.152260 Eh
Thermal correction to Gibbs Free Energy 0.107770 Eh
Sum of electronic and zero-point Energies -309.279625 Eh
Sum of electronic and thermal Energies -309.270614 Eh
Sum of electronic and thermal Enthalpies -309.269669 Eh
Sum of electronic and thermal Free Energies -309.314160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1291 -3.1125 -0.1077 3.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6198 -46.0293 -43.1777 -5.3266 -0.6349 -0.9054

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