GENERAL INFO

Title: 000006562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3547
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: -230.914717239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1854 0.7858 0.0000 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7627 -26.7174 -31.2814 0.9632 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -230.914717014 Eh
Zero-point correction 0.087702 Eh
Thermal correction to Energy 0.093490 Eh
Thermal correction to Enthalpy 0.094435 Eh
Thermal correction to Gibbs Free Energy 0.058898 Eh
Sum of electronic and zero-point Energies -230.827015 Eh
Sum of electronic and thermal Energies -230.821227 Eh
Sum of electronic and thermal Enthalpies -230.820282 Eh
Sum of electronic and thermal Free Energies -230.855819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1823 -0.7981 0.0000 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9720 -26.6572 -31.2814 -0.8864 -0.0002 0.0000

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