GENERAL INFO

Title: 000213091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2
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: -504.705954304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3104 -2.3342 1.0512 2.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6876 -75.7737 -64.7096 -1.9349 0.5265 -2.4191

JOB |

Energies

Energy Value Units
SCF Done: -504.705980719 Eh
Zero-point correction 0.277579 Eh
Thermal correction to Energy 0.292093 Eh
Thermal correction to Enthalpy 0.293037 Eh
Thermal correction to Gibbs Free Energy 0.237674 Eh
Sum of electronic and zero-point Energies -504.428402 Eh
Sum of electronic and thermal Energies -504.413888 Eh
Sum of electronic and thermal Enthalpies -504.412944 Eh
Sum of electronic and thermal Free Energies -504.468307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 -2.2920 -1.1081 2.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8527 -75.8401 -64.5612 2.0719 0.4340 2.1647

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