GENERAL INFO

Title: 000061208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44984
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: -268.950019730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6210 -0.7944 -0.0003 4.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8250 -31.1306 -38.5549 1.8548 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -268.950019758 Eh
Zero-point correction 0.092941 Eh
Thermal correction to Energy 0.099419 Eh
Thermal correction to Enthalpy 0.100363 Eh
Thermal correction to Gibbs Free Energy 0.062920 Eh
Sum of electronic and zero-point Energies -268.857079 Eh
Sum of electronic and thermal Energies -268.850601 Eh
Sum of electronic and thermal Enthalpies -268.849657 Eh
Sum of electronic and thermal Free Energies -268.887100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6215 0.7915 0.0003 4.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9387 -31.1485 -38.5549 -1.9147 -0.0003 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License