GENERAL INFO

Title: 000143992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77526
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: -268.933148288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7572 0.0012 -0.0001 4.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0891 -34.1429 -35.0426 -0.0010 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -268.933148287 Eh
Zero-point correction 0.091820 Eh
Thermal correction to Energy 0.098455 Eh
Thermal correction to Enthalpy 0.099399 Eh
Thermal correction to Gibbs Free Energy 0.060963 Eh
Sum of electronic and zero-point Energies -268.841329 Eh
Sum of electronic and thermal Energies -268.834693 Eh
Sum of electronic and thermal Enthalpies -268.833749 Eh
Sum of electronic and thermal Free Energies -268.872185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7572 0.0009 0.0001 4.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1701 -34.1429 -35.0426 0.0006 -0.0001 0.0000

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