GENERAL INFO

Title: 000113757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -504.713131526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0950 -0.2703 -3.1440 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3321 -67.8434 -73.3116 1.4282 -8.0492 1.1310

JOB |

Energies

Energy Value Units
SCF Done: -504.713110465 Eh
Zero-point correction 0.275844 Eh
Thermal correction to Energy 0.290182 Eh
Thermal correction to Enthalpy 0.291126 Eh
Thermal correction to Gibbs Free Energy 0.234335 Eh
Sum of electronic and zero-point Energies -504.437266 Eh
Sum of electronic and thermal Energies -504.422928 Eh
Sum of electronic and thermal Enthalpies -504.421984 Eh
Sum of electronic and thermal Free Energies -504.478775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0347 0.2428 3.1475 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1313 -67.7963 -73.7429 -1.4215 8.0351 0.9659

Report data Creative Commons License
This HTML file Creative Commons License