GENERAL INFO

Title: 000012716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10609
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: -384.582655411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7329 -1.2924 -0.7302 1.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2009 -50.7959 -49.6952 3.8764 1.4630 -0.9856

JOB |

Energies

Energy Value Units
SCF Done: -384.582655994 Eh
Zero-point correction 0.147802 Eh
Thermal correction to Energy 0.157307 Eh
Thermal correction to Enthalpy 0.158251 Eh
Thermal correction to Gibbs Free Energy 0.113251 Eh
Sum of electronic and zero-point Energies -384.434854 Eh
Sum of electronic and thermal Energies -384.425349 Eh
Sum of electronic and thermal Enthalpies -384.424405 Eh
Sum of electronic and thermal Free Energies -384.469405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6899 -1.2639 0.8169 1.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0709 -50.9552 -49.9182 -3.0606 2.3955 1.1906

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