GENERAL INFO

Title: 000145245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -548.305815162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 -0.0339 -0.0975 0.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5462 -90.5984 -90.3004 0.8691 -0.4596 -0.1110

JOB |

Energies

Energy Value Units
SCF Done: -548.305816687 Eh
Zero-point correction 0.370519 Eh
Thermal correction to Energy 0.385062 Eh
Thermal correction to Enthalpy 0.386007 Eh
Thermal correction to Gibbs Free Energy 0.330163 Eh
Sum of electronic and zero-point Energies -547.935298 Eh
Sum of electronic and thermal Energies -547.920754 Eh
Sum of electronic and thermal Enthalpies -547.919810 Eh
Sum of electronic and thermal Free Energies -547.975653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0667 -0.0365 -0.0959 0.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4905 -90.6357 -90.3067 0.8607 -0.4833 -0.0827

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