GENERAL INFO

Title: 000010797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6372
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: -268.977170599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2720 -0.8513 0.0000 0.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2083 -34.1732 -38.3674 -1.4146 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -268.977168554 Eh
Zero-point correction 0.095564 Eh
Thermal correction to Energy 0.101043 Eh
Thermal correction to Enthalpy 0.101987 Eh
Thermal correction to Gibbs Free Energy 0.066768 Eh
Sum of electronic and zero-point Energies -268.881605 Eh
Sum of electronic and thermal Energies -268.876126 Eh
Sum of electronic and thermal Enthalpies -268.875182 Eh
Sum of electronic and thermal Free Energies -268.910401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2919 0.8447 0.0000 0.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1870 -34.2056 -38.3674 -1.2411 0.0000 -0.0002

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