GENERAL INFO

Title: 000143294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -821.870302226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0646 -0.0012 -0.0143 0.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4439 -134.5463 -134.7612 -0.1951 0.4754 -0.5336

JOB |

Energies

Energy Value Units
SCF Done: -821.870085276 Eh
Zero-point correction 0.547070 Eh
Thermal correction to Energy 0.568836 Eh
Thermal correction to Enthalpy 0.569780 Eh
Thermal correction to Gibbs Free Energy 0.495653 Eh
Sum of electronic and zero-point Energies -821.323015 Eh
Sum of electronic and thermal Energies -821.301249 Eh
Sum of electronic and thermal Enthalpies -821.300305 Eh
Sum of electronic and thermal Free Energies -821.374433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0644 0.0073 0.0142 0.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3813 -134.8050 -134.5703 0.2219 0.5959 0.4384

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