GENERAL INFO

Title: 000077137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48246
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: -347.705725552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 0.7894 1.3796 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4589 -43.9923 -46.5589 3.8982 1.0141 1.7659

JOB |

Energies

Energy Value Units
SCF Done: -347.705725954 Eh
Zero-point correction 0.163893 Eh
Thermal correction to Energy 0.173545 Eh
Thermal correction to Enthalpy 0.174490 Eh
Thermal correction to Gibbs Free Energy 0.130011 Eh
Sum of electronic and zero-point Energies -347.541833 Eh
Sum of electronic and thermal Energies -347.532181 Eh
Sum of electronic and thermal Enthalpies -347.531236 Eh
Sum of electronic and thermal Free Energies -347.575715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5567 -0.6653 -1.4553 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5004 -44.2304 -46.4745 -3.9609 -1.0974 1.8047

Report data Creative Commons License
This HTML file Creative Commons License