GENERAL INFO

Title: 000020740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13653
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: -624.421797441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1310 0.3005 0.0117 0.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4025 -97.4594 -96.4999 2.1776 0.2371 0.8349

JOB |

Energies

Energy Value Units
SCF Done: -624.421808388 Eh
Zero-point correction 0.376830 Eh
Thermal correction to Energy 0.395445 Eh
Thermal correction to Enthalpy 0.396389 Eh
Thermal correction to Gibbs Free Energy 0.327508 Eh
Sum of electronic and zero-point Energies -624.044979 Eh
Sum of electronic and thermal Energies -624.026363 Eh
Sum of electronic and thermal Enthalpies -624.025419 Eh
Sum of electronic and thermal Free Energies -624.094300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1234 -0.3031 -0.0195 0.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5384 -97.4547 -96.4620 -1.8779 -0.5529 0.7564

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