GENERAL INFO

Title: 000015085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -859.923219352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3227 -0.3835 0.1794 0.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1535 -136.5622 -138.2388 -2.2354 -3.6403 -2.7937

JOB |

Energies

Energy Value Units
SCF Done: -859.923170125 Eh
Zero-point correction 0.545427 Eh
Thermal correction to Energy 0.570815 Eh
Thermal correction to Enthalpy 0.571759 Eh
Thermal correction to Gibbs Free Energy 0.484340 Eh
Sum of electronic and zero-point Energies -859.377743 Eh
Sum of electronic and thermal Energies -859.352355 Eh
Sum of electronic and thermal Enthalpies -859.351411 Eh
Sum of electronic and thermal Free Energies -859.438831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 -0.4142 -0.1836 0.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3104 -136.1413 -138.5699 1.4391 -4.0959 2.4286

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