GENERAL INFO

Title: 000082766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52076
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: -384.503950713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2621 -0.0053 0.8333 2.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3995 -50.5060 -46.5483 8.2153 -1.9470 1.0693

JOB |

Energies

Energy Value Units
SCF Done: -384.503955400 Eh
Zero-point correction 0.145631 Eh
Thermal correction to Energy 0.156179 Eh
Thermal correction to Enthalpy 0.157123 Eh
Thermal correction to Gibbs Free Energy 0.109411 Eh
Sum of electronic and zero-point Energies -384.358325 Eh
Sum of electronic and thermal Energies -384.347777 Eh
Sum of electronic and thermal Enthalpies -384.346833 Eh
Sum of electronic and thermal Free Energies -384.394544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1812 -0.6931 -0.7573 2.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2959 -48.8243 -48.1147 -7.5827 3.7359 2.5222

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