GENERAL INFO

Title: 000036000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 N 1
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: -836.692088225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 1.1400 -0.0931 1.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8679 -131.4378 -131.0342 -3.3688 0.6460 -1.9502

JOB |

Energies

Energy Value Units
SCF Done: -836.692087725 Eh
Zero-point correction 0.513180 Eh
Thermal correction to Energy 0.533630 Eh
Thermal correction to Enthalpy 0.534574 Eh
Thermal correction to Gibbs Free Energy 0.465419 Eh
Sum of electronic and zero-point Energies -836.178908 Eh
Sum of electronic and thermal Energies -836.158458 Eh
Sum of electronic and thermal Enthalpies -836.157514 Eh
Sum of electronic and thermal Free Energies -836.226668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4740 -1.1058 0.1092 1.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3843 -132.1667 -130.9852 3.2342 -0.8342 -1.7900

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