GENERAL INFO

Title: 000022386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -272.583738953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2239 -1.7218 0.8621 1.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6172 -42.8779 -36.0970 -2.6051 1.5071 1.9826

JOB |

Energies

Energy Value Units
SCF Done: -272.583726225 Eh
Zero-point correction 0.161430 Eh
Thermal correction to Energy 0.169694 Eh
Thermal correction to Enthalpy 0.170638 Eh
Thermal correction to Gibbs Free Energy 0.129277 Eh
Sum of electronic and zero-point Energies -272.422297 Eh
Sum of electronic and thermal Energies -272.414032 Eh
Sum of electronic and thermal Enthalpies -272.413088 Eh
Sum of electronic and thermal Free Energies -272.454449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2018 -1.6652 0.9717 1.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5505 -42.6696 -36.4822 -2.4835 1.7173 2.5043

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