GENERAL INFO

Title: 000061953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -582.992218632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3975 -0.1435 1.6016 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9960 -86.1198 -89.5999 1.3431 -1.6517 0.2088

JOB |

Energies

Energy Value Units
SCF Done: -582.992210710 Eh
Zero-point correction 0.319897 Eh
Thermal correction to Energy 0.334729 Eh
Thermal correction to Enthalpy 0.335673 Eh
Thermal correction to Gibbs Free Energy 0.280401 Eh
Sum of electronic and zero-point Energies -582.672314 Eh
Sum of electronic and thermal Energies -582.657482 Eh
Sum of electronic and thermal Enthalpies -582.656538 Eh
Sum of electronic and thermal Free Energies -582.711810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3939 0.1045 1.6055 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9756 -86.1730 -89.5562 1.2128 1.6372 -0.1185

Report data Creative Commons License
This HTML file Creative Commons License