GENERAL INFO

Title: 000143934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38
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: -783.775661549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0172 0.0006 0.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5378 -129.7279 -130.8436 0.0022 -0.4984 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -783.775680914 Eh
Zero-point correction 0.538406 Eh
Thermal correction to Energy 0.560993 Eh
Thermal correction to Enthalpy 0.561937 Eh
Thermal correction to Gibbs Free Energy 0.488423 Eh
Sum of electronic and zero-point Energies -783.237275 Eh
Sum of electronic and thermal Energies -783.214688 Eh
Sum of electronic and thermal Enthalpies -783.213744 Eh
Sum of electronic and thermal Free Energies -783.287258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0172 -0.0006 0.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5303 -129.7286 -130.8510 -0.0023 -0.4959 -0.0017

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