GENERAL INFO

Title: 000167725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103304
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: -384.586047213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8276 -3.3220 -0.4834 5.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4671 -51.4013 -46.5766 -3.7265 -1.3516 0.4170

JOB |

Energies

Energy Value Units
SCF Done: -384.586018510 Eh
Zero-point correction 0.148639 Eh
Thermal correction to Energy 0.157645 Eh
Thermal correction to Enthalpy 0.158589 Eh
Thermal correction to Gibbs Free Energy 0.115478 Eh
Sum of electronic and zero-point Energies -384.437380 Eh
Sum of electronic and thermal Energies -384.428373 Eh
Sum of electronic and thermal Enthalpies -384.427429 Eh
Sum of electronic and thermal Free Energies -384.470541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9983 4.0580 -0.6818 5.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9989 -53.6042 -46.6557 -3.9421 1.6284 0.1716

Report data Creative Commons License
This HTML file Creative Commons License