GENERAL INFO

Title: 000061969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44620
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: -384.586697289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1354 0.3443 -1.3833 1.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7515 -46.1402 -51.9085 0.4837 3.5578 1.8472

JOB |

Energies

Energy Value Units
SCF Done: -384.586697174 Eh
Zero-point correction 0.147811 Eh
Thermal correction to Energy 0.157504 Eh
Thermal correction to Enthalpy 0.158448 Eh
Thermal correction to Gibbs Free Energy 0.112190 Eh
Sum of electronic and zero-point Energies -384.438886 Eh
Sum of electronic and thermal Energies -384.429194 Eh
Sum of electronic and thermal Enthalpies -384.428249 Eh
Sum of electronic and thermal Free Energies -384.474508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2216 -0.1847 -1.3397 1.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1838 -45.5222 -51.9739 1.8130 3.4608 -0.4847

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