GENERAL INFO

Title: 000080473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50615
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: -384.559331171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7171 3.1206 -1.8599 3.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3623 -49.8991 -46.0050 2.2033 -0.2329 1.5078

JOB |

Energies

Energy Value Units
SCF Done: -384.559309263 Eh
Zero-point correction 0.146634 Eh
Thermal correction to Energy 0.156412 Eh
Thermal correction to Enthalpy 0.157356 Eh
Thermal correction to Gibbs Free Energy 0.110254 Eh
Sum of electronic and zero-point Energies -384.412675 Eh
Sum of electronic and thermal Energies -384.402898 Eh
Sum of electronic and thermal Enthalpies -384.401953 Eh
Sum of electronic and thermal Free Energies -384.449055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7719 2.9513 2.0988 3.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2673 -49.9192 -46.4300 -2.6101 -0.2433 -1.9721

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