GENERAL INFO

Title: 000021227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14460
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: -384.607973353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3783 4.6537 -0.2764 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7828 -54.8164 -46.5785 -3.5837 -0.2711 0.4669

JOB |

Energies

Energy Value Units
SCF Done: -384.607972690 Eh
Zero-point correction 0.150707 Eh
Thermal correction to Energy 0.158974 Eh
Thermal correction to Enthalpy 0.159918 Eh
Thermal correction to Gibbs Free Energy 0.118061 Eh
Sum of electronic and zero-point Energies -384.457265 Eh
Sum of electronic and thermal Energies -384.448999 Eh
Sum of electronic and thermal Enthalpies -384.448055 Eh
Sum of electronic and thermal Free Energies -384.489912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1399 -4.7643 0.3340 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4808 -55.6683 -46.6295 3.4046 0.1861 0.7028

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