GENERAL INFO

Title: 000094292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61850
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: -271.353102051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8373 1.5104 -1.2696 2.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0280 -40.0402 -34.5936 -4.4235 2.0510 2.6699

JOB |

Energies

Energy Value Units
SCF Done: -271.353113202 Eh
Zero-point correction 0.138101 Eh
Thermal correction to Energy 0.146040 Eh
Thermal correction to Enthalpy 0.146984 Eh
Thermal correction to Gibbs Free Energy 0.106126 Eh
Sum of electronic and zero-point Energies -271.215012 Eh
Sum of electronic and thermal Energies -271.207073 Eh
Sum of electronic and thermal Enthalpies -271.206129 Eh
Sum of electronic and thermal Free Energies -271.246987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8922 1.4725 -1.2767 2.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1824 -39.8399 -34.6542 -4.2980 2.0031 2.6927

Report data Creative Commons License
This HTML file Creative Commons License