GENERAL INFO

Title: 000036744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23601
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: -270.164220661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 -1.5640 0.0963 1.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1202 -34.2680 -37.3385 3.8824 -0.1660 0.0948

JOB |

Energies

Energy Value Units
SCF Done: -270.164238337 Eh
Zero-point correction 0.117929 Eh
Thermal correction to Energy 0.124232 Eh
Thermal correction to Enthalpy 0.125176 Eh
Thermal correction to Gibbs Free Energy 0.087670 Eh
Sum of electronic and zero-point Energies -270.046309 Eh
Sum of electronic and thermal Energies -270.040006 Eh
Sum of electronic and thermal Enthalpies -270.039062 Eh
Sum of electronic and thermal Free Energies -270.076568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1446 -1.6269 0.0185 1.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7757 -34.8067 -37.3267 4.1006 -0.0313 0.0114

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