GENERAL INFO

Title: 000018053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15752
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: -347.710846408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3744 1.5178 1.9293 2.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7879 -43.9690 -41.9896 4.8624 -0.9033 -1.9546

JOB |

Energies

Energy Value Units
SCF Done: -347.710848541 Eh
Zero-point correction 0.166133 Eh
Thermal correction to Energy 0.175479 Eh
Thermal correction to Enthalpy 0.176423 Eh
Thermal correction to Gibbs Free Energy 0.131903 Eh
Sum of electronic and zero-point Energies -347.544715 Eh
Sum of electronic and thermal Energies -347.535370 Eh
Sum of electronic and thermal Enthalpies -347.534426 Eh
Sum of electronic and thermal Free Energies -347.578945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3946 1.4896 -1.9471 2.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8343 -43.8874 -42.1337 -4.8084 -0.6439 2.0877

Report data Creative Commons License
This HTML file Creative Commons License