GENERAL INFO

Title: 000020659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26
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: -624.420431459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 -0.3943 -0.0545 0.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0359 -97.1127 -100.3846 -1.3065 -3.1600 -0.6334

JOB |

Energies

Energy Value Units
SCF Done: -624.420321161 Eh
Zero-point correction 0.377120 Eh
Thermal correction to Energy 0.394562 Eh
Thermal correction to Enthalpy 0.395507 Eh
Thermal correction to Gibbs Free Energy 0.329988 Eh
Sum of electronic and zero-point Energies -624.043202 Eh
Sum of electronic and thermal Energies -624.025759 Eh
Sum of electronic and thermal Enthalpies -624.024815 Eh
Sum of electronic and thermal Free Energies -624.090334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0534 -0.3918 -0.0491 0.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8516 -97.4452 -100.2695 -1.8233 -3.0601 -0.9071

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