GENERAL INFO

Title: 000068158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40604
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: -384.590353341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5372 1.8171 0.2746 1.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0944 -53.2371 -49.2288 0.3931 -0.6613 -0.7635

JOB |

Energies

Energy Value Units
SCF Done: -384.590347747 Eh
Zero-point correction 0.147389 Eh
Thermal correction to Energy 0.157165 Eh
Thermal correction to Enthalpy 0.158109 Eh
Thermal correction to Gibbs Free Energy 0.111400 Eh
Sum of electronic and zero-point Energies -384.442959 Eh
Sum of electronic and thermal Energies -384.433183 Eh
Sum of electronic and thermal Enthalpies -384.432239 Eh
Sum of electronic and thermal Free Energies -384.478948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7770 1.7501 -0.0112 1.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2194 -52.7862 -49.1573 -1.8461 0.0071 0.0579

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