GENERAL INFO

Title: 000152927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -271.359840201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 1.7907 -0.6994 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7870 -37.0162 -38.9085 -5.5725 3.4521 -1.9399

JOB |

Energies

Energy Value Units
SCF Done: -271.359848706 Eh
Zero-point correction 0.137990 Eh
Thermal correction to Energy 0.145938 Eh
Thermal correction to Enthalpy 0.146882 Eh
Thermal correction to Gibbs Free Energy 0.106450 Eh
Sum of electronic and zero-point Energies -271.221859 Eh
Sum of electronic and thermal Energies -271.213911 Eh
Sum of electronic and thermal Enthalpies -271.212967 Eh
Sum of electronic and thermal Free Energies -271.253399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0638 1.8216 0.6219 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4542 -37.2772 -39.1470 5.7359 3.2581 1.6554

Report data Creative Commons License
This HTML file Creative Commons License