GENERAL INFO

Title: 000020200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15023
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: -384.584745163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2783 1.5108 -0.2266 1.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2973 -52.5368 -48.1852 -0.5341 0.2310 0.4223

JOB |

Energies

Energy Value Units
SCF Done: -384.584766269 Eh
Zero-point correction 0.148240 Eh
Thermal correction to Energy 0.157666 Eh
Thermal correction to Enthalpy 0.158610 Eh
Thermal correction to Gibbs Free Energy 0.112467 Eh
Sum of electronic and zero-point Energies -384.436526 Eh
Sum of electronic and thermal Energies -384.427100 Eh
Sum of electronic and thermal Enthalpies -384.426156 Eh
Sum of electronic and thermal Free Energies -384.472299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2841 -1.5135 0.2011 1.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3007 -52.3136 -48.3093 -0.5029 0.0041 0.8432

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