GENERAL INFO

Title: 000041836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34
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: -629.202913297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0344 -0.0641 0.1205 0.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0032 -107.2056 -105.6404 0.8722 -0.1702 -1.0294

JOB |

Energies

Energy Value Units
SCF Done: -629.202818390 Eh
Zero-point correction 0.463268 Eh
Thermal correction to Energy 0.484981 Eh
Thermal correction to Enthalpy 0.485926 Eh
Thermal correction to Gibbs Free Energy 0.409467 Eh
Sum of electronic and zero-point Energies -628.739550 Eh
Sum of electronic and thermal Energies -628.717837 Eh
Sum of electronic and thermal Enthalpies -628.716893 Eh
Sum of electronic and thermal Free Energies -628.793352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0353 -0.0372 -0.1312 0.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0125 -107.5520 -105.2840 -0.8097 -0.3432 0.6238

Report data Creative Commons License
This HTML file Creative Commons License