GENERAL INFO

Title: 000137755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28
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: -549.504789802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 0.0233 0.0926 0.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4574 -92.3336 -90.1622 -0.2015 -0.0988 -0.7684

JOB |

Energies

Energy Value Units
SCF Done: -549.504792945 Eh
Zero-point correction 0.388688 Eh
Thermal correction to Energy 0.405631 Eh
Thermal correction to Enthalpy 0.406575 Eh
Thermal correction to Gibbs Free Energy 0.341498 Eh
Sum of electronic and zero-point Energies -549.116105 Eh
Sum of electronic and thermal Energies -549.099162 Eh
Sum of electronic and thermal Enthalpies -549.098218 Eh
Sum of electronic and thermal Free Energies -549.163295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0242 0.0249 -0.0922 0.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4539 -92.3611 -90.1324 0.1922 -0.0894 0.7256

Report data Creative Commons License
This HTML file Creative Commons License