GENERAL INFO

Title: 000018965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13173
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: -384.576707126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2817 0.7254 -1.4367 2.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2308 -45.6809 -55.2343 0.6367 -5.1745 -3.1710

JOB |

Energies

Energy Value Units
SCF Done: -384.576649106 Eh
Zero-point correction 0.150404 Eh
Thermal correction to Energy 0.158866 Eh
Thermal correction to Enthalpy 0.159810 Eh
Thermal correction to Gibbs Free Energy 0.116135 Eh
Sum of electronic and zero-point Energies -384.426245 Eh
Sum of electronic and thermal Energies -384.417783 Eh
Sum of electronic and thermal Enthalpies -384.416839 Eh
Sum of electronic and thermal Free Energies -384.460514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2929 -0.5559 1.5003 2.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7017 -53.5010 -47.1893 4.0775 -4.2399 3.3248

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