GENERAL INFO

Title: 000109372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 1
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: -586.574619425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6270 1.1261 -0.5032 1.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1929 -93.6261 -91.1275 -2.7801 2.1295 -0.0532

JOB |

Energies

Energy Value Units
SCF Done: -586.574626573 Eh
Zero-point correction 0.384659 Eh
Thermal correction to Energy 0.403940 Eh
Thermal correction to Enthalpy 0.404884 Eh
Thermal correction to Gibbs Free Energy 0.334742 Eh
Sum of electronic and zero-point Energies -586.189968 Eh
Sum of electronic and thermal Energies -586.170686 Eh
Sum of electronic and thermal Enthalpies -586.169742 Eh
Sum of electronic and thermal Free Energies -586.239884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6259 -1.1246 0.5080 1.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2235 -93.6079 -91.1056 2.7574 -2.1643 -0.0659

Report data Creative Commons License
This HTML file Creative Commons License