GENERAL INFO

Title: 000084351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 1
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: -268.975329579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9843 -0.0001 0.0006 2.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5603 -31.0461 -35.3479 0.0001 -0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -268.975329577 Eh
Zero-point correction 0.095007 Eh
Thermal correction to Energy 0.100285 Eh
Thermal correction to Enthalpy 0.101229 Eh
Thermal correction to Gibbs Free Energy 0.066314 Eh
Sum of electronic and zero-point Energies -268.880323 Eh
Sum of electronic and thermal Energies -268.875045 Eh
Sum of electronic and thermal Enthalpies -268.874100 Eh
Sum of electronic and thermal Free Energies -268.909015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9843 0.0000 0.0006 2.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5039 -31.0461 -35.3479 -0.0001 0.0008 0.0000

Report data Creative Commons License
This HTML file Creative Commons License