GENERAL INFO

Title: 000141791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36
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: -782.514897884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0361 -0.0002 0.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4757 -126.9186 -130.4651 -0.0007 -0.0901 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -782.514870254 Eh
Zero-point correction 0.502882 Eh
Thermal correction to Energy 0.529284 Eh
Thermal correction to Enthalpy 0.530228 Eh
Thermal correction to Gibbs Free Energy 0.449535 Eh
Sum of electronic and zero-point Energies -782.011989 Eh
Sum of electronic and thermal Energies -781.985586 Eh
Sum of electronic and thermal Enthalpies -781.984642 Eh
Sum of electronic and thermal Free Energies -782.065336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0364 0.0002 0.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4755 -126.9184 -130.4636 0.0000 -0.1481 0.0000

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