GENERAL INFO

Title: 000020637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34
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: -781.423439085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0819 -0.3273 0.2146 0.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7875 -123.8973 -122.3174 -0.5347 0.5017 -0.3418

JOB |

Energies

Energy Value Units
SCF Done: -781.423437308 Eh
Zero-point correction 0.488455 Eh
Thermal correction to Energy 0.512712 Eh
Thermal correction to Enthalpy 0.513656 Eh
Thermal correction to Gibbs Free Energy 0.429473 Eh
Sum of electronic and zero-point Energies -780.934983 Eh
Sum of electronic and thermal Energies -780.910726 Eh
Sum of electronic and thermal Enthalpies -780.909782 Eh
Sum of electronic and thermal Free Energies -780.993964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 -0.3228 -0.2228 0.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7787 -124.0169 -122.3028 0.6546 0.5503 0.2641

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