GENERAL INFO

Title: 000012698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10641
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: -347.717330853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2146 0.4995 -1.9085 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1954 -43.9499 -42.5484 6.6909 -2.5771 -1.5500

JOB |

Energies

Energy Value Units
SCF Done: -347.717314598 Eh
Zero-point correction 0.165473 Eh
Thermal correction to Energy 0.174841 Eh
Thermal correction to Enthalpy 0.175785 Eh
Thermal correction to Gibbs Free Energy 0.132115 Eh
Sum of electronic and zero-point Energies -347.551842 Eh
Sum of electronic and thermal Energies -347.542474 Eh
Sum of electronic and thermal Enthalpies -347.541529 Eh
Sum of electronic and thermal Free Energies -347.585199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0938 0.1687 -2.0351 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9462 -44.2883 -42.6539 6.2632 -3.8920 -0.8598

Report data Creative Commons License
This HTML file Creative Commons License