GENERAL INFO

Title: 000013534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20
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: -354.444156006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0328 -0.0414 0.1584 0.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6056 -61.2631 -60.5186 -0.0685 0.1654 0.1465

JOB |

Energies

Energy Value Units
SCF Done: -354.444141539 Eh
Zero-point correction 0.268702 Eh
Thermal correction to Energy 0.281401 Eh
Thermal correction to Enthalpy 0.282345 Eh
Thermal correction to Gibbs Free Energy 0.229891 Eh
Sum of electronic and zero-point Energies -354.175440 Eh
Sum of electronic and thermal Energies -354.162741 Eh
Sum of electronic and thermal Enthalpies -354.161797 Eh
Sum of electronic and thermal Free Energies -354.214251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 -0.0479 -0.1567 0.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6064 -61.2761 -60.4976 0.0777 0.1556 -0.1148

Report data Creative Commons License
This HTML file Creative Commons License