GENERAL INFO

Title: 000136100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69906
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: -384.508287518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0012 -3.9371 3.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4463 -46.2019 -53.8973 0.9469 0.0011 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -384.508274333 Eh
Zero-point correction 0.152855 Eh
Thermal correction to Energy 0.159642 Eh
Thermal correction to Enthalpy 0.160586 Eh
Thermal correction to Gibbs Free Energy 0.121965 Eh
Sum of electronic and zero-point Energies -384.355419 Eh
Sum of electronic and thermal Energies -384.348632 Eh
Sum of electronic and thermal Enthalpies -384.347688 Eh
Sum of electronic and thermal Free Energies -384.386309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -3.9370 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2697 -46.3791 -54.1195 0.7451 0.0001 0.0001

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