GENERAL INFO

Title: 000041687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 40
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: -785.015795290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 0.1471 0.0483 0.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7722 -132.1461 -131.1560 0.1957 1.7075 0.2291

JOB |

Energies

Energy Value Units
SCF Done: -785.015692966 Eh
Zero-point correction 0.555041 Eh
Thermal correction to Energy 0.579917 Eh
Thermal correction to Enthalpy 0.580861 Eh
Thermal correction to Gibbs Free Energy 0.497931 Eh
Sum of electronic and zero-point Energies -784.460652 Eh
Sum of electronic and thermal Energies -784.435776 Eh
Sum of electronic and thermal Enthalpies -784.434832 Eh
Sum of electronic and thermal Free Energies -784.517762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 0.1395 -0.0673 0.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8023 -132.1789 -131.0842 0.0169 1.6972 -0.0830

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