GENERAL INFO

Title: 000020558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13766
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: -384.550202180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8074 0.2368 -1.2686 2.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9605 -52.4196 -49.5685 6.1948 5.4685 -4.8799

JOB |

Energies

Energy Value Units
SCF Done: -384.550187297 Eh
Zero-point correction 0.146396 Eh
Thermal correction to Energy 0.156072 Eh
Thermal correction to Enthalpy 0.157016 Eh
Thermal correction to Gibbs Free Energy 0.111865 Eh
Sum of electronic and zero-point Energies -384.403792 Eh
Sum of electronic and thermal Energies -384.394116 Eh
Sum of electronic and thermal Enthalpies -384.393171 Eh
Sum of electronic and thermal Free Energies -384.438323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8861 1.1278 0.3208 2.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3850 -49.6768 -51.5999 -5.9610 5.9765 5.0368

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