GENERAL INFO

Title: 000167604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103359
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: -384.559327119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4181 2.9703 1.2075 4.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6807 -48.7459 -48.0642 3.4587 2.0463 -1.4586

JOB |

Energies

Energy Value Units
SCF Done: -384.559308502 Eh
Zero-point correction 0.146560 Eh
Thermal correction to Energy 0.156304 Eh
Thermal correction to Enthalpy 0.157248 Eh
Thermal correction to Gibbs Free Energy 0.111114 Eh
Sum of electronic and zero-point Energies -384.412749 Eh
Sum of electronic and thermal Energies -384.403005 Eh
Sum of electronic and thermal Enthalpies -384.402061 Eh
Sum of electronic and thermal Free Energies -384.448195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2809 -3.1087 1.2401 4.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0023 -49.1962 -48.1095 4.4917 -1.7816 1.5149

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