GENERAL INFO

Title: 000123505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 2
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: -347.725892785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2549 -1.4096 -1.4129 3.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4198 -48.2258 -42.9758 0.9810 -1.2912 -1.9492

JOB |

Energies

Energy Value Units
SCF Done: -347.725912459 Eh
Zero-point correction 0.165682 Eh
Thermal correction to Energy 0.174820 Eh
Thermal correction to Enthalpy 0.175764 Eh
Thermal correction to Gibbs Free Energy 0.132648 Eh
Sum of electronic and zero-point Energies -347.560230 Eh
Sum of electronic and thermal Energies -347.551093 Eh
Sum of electronic and thermal Enthalpies -347.550149 Eh
Sum of electronic and thermal Free Energies -347.593265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2320 1.3094 -1.5399 3.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4136 -47.9496 -43.1991 1.0889 1.0719 2.2956

Report data Creative Commons License
This HTML file Creative Commons License