GENERAL INFO

Title: 000018213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15638
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: -270.134362595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0397 -1.7507 -0.3615 2.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7026 -34.5287 -40.2917 3.4122 0.2494 1.2300

JOB |

Energies

Energy Value Units
SCF Done: -270.134366956 Eh
Zero-point correction 0.115068 Eh
Thermal correction to Energy 0.122559 Eh
Thermal correction to Enthalpy 0.123503 Eh
Thermal correction to Gibbs Free Energy 0.083404 Eh
Sum of electronic and zero-point Energies -270.019299 Eh
Sum of electronic and thermal Energies -270.011808 Eh
Sum of electronic and thermal Enthalpies -270.010864 Eh
Sum of electronic and thermal Free Energies -270.050963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0817 1.7389 0.0031 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8984 -34.5144 -40.5596 3.0682 0.0077 -0.0082

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