GENERAL INFO

Title: 000041262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30
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: -626.822638995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 0.0525 -0.0382 0.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1866 -104.0000 -102.8369 0.0950 0.1245 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -626.822648850 Eh
Zero-point correction 0.425647 Eh
Thermal correction to Energy 0.443044 Eh
Thermal correction to Enthalpy 0.443988 Eh
Thermal correction to Gibbs Free Energy 0.380180 Eh
Sum of electronic and zero-point Energies -626.397002 Eh
Sum of electronic and thermal Energies -626.379605 Eh
Sum of electronic and thermal Enthalpies -626.378661 Eh
Sum of electronic and thermal Free Energies -626.442469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0260 -0.0513 0.0396 0.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1826 -104.0019 -102.8391 -0.0970 -0.1404 0.0131

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