GENERAL INFO

Title: 000008024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -230.878031522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 1.6993 0.0000 1.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4208 -26.8958 -34.6077 0.0005 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -230.878031523 Eh
Zero-point correction 0.086782 Eh
Thermal correction to Energy 0.092717 Eh
Thermal correction to Enthalpy 0.093661 Eh
Thermal correction to Gibbs Free Energy 0.057867 Eh
Sum of electronic and zero-point Energies -230.791249 Eh
Sum of electronic and thermal Energies -230.785314 Eh
Sum of electronic and thermal Enthalpies -230.784370 Eh
Sum of electronic and thermal Free Energies -230.820165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 1.6993 0.0000 1.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4208 -26.9888 -34.6077 -0.0007 -0.0001 0.0001

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