GENERAL INFO

Title: 000015199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -270.169130785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9856 2.4514 0.3513 3.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8986 -39.2003 -34.6547 -4.6647 -0.0866 -0.0501

JOB |

Energies

Energy Value Units
SCF Done: -270.169132493 Eh
Zero-point correction 0.116888 Eh
Thermal correction to Energy 0.123285 Eh
Thermal correction to Enthalpy 0.124229 Eh
Thermal correction to Gibbs Free Energy 0.086805 Eh
Sum of electronic and zero-point Energies -270.052245 Eh
Sum of electronic and thermal Energies -270.045848 Eh
Sum of electronic and thermal Enthalpies -270.044904 Eh
Sum of electronic and thermal Free Energies -270.082328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0269 -2.9798 0.3760 3.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0585 -42.3737 -34.6466 -3.6879 0.0993 0.1236

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