GENERAL INFO

Title: 000271337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H38
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: -783.825491764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.0126 -0.0011 0.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8257 -130.5071 -128.9553 1.1382 0.2530 0.2762

JOB |

Energies

Energy Value Units
SCF Done: -783.825480926 Eh
Zero-point correction 0.536822 Eh
Thermal correction to Energy 0.560211 Eh
Thermal correction to Enthalpy 0.561155 Eh
Thermal correction to Gibbs Free Energy 0.482267 Eh
Sum of electronic and zero-point Energies -783.288659 Eh
Sum of electronic and thermal Energies -783.265270 Eh
Sum of electronic and thermal Enthalpies -783.264326 Eh
Sum of electronic and thermal Free Energies -783.343214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -0.0130 -0.0012 0.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7166 -130.6190 -128.9510 1.1903 0.2649 0.2571

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