GENERAL INFO

Title: 000144403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77241
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: -836.686182823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3982 0.5036 0.7597 0.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3302 -133.2602 -128.8439 -2.9110 -0.6725 -1.7869

JOB |

Energies

Energy Value Units
SCF Done: -836.686135520 Eh
Zero-point correction 0.504223 Eh
Thermal correction to Energy 0.529731 Eh
Thermal correction to Enthalpy 0.530676 Eh
Thermal correction to Gibbs Free Energy 0.443152 Eh
Sum of electronic and zero-point Energies -836.181912 Eh
Sum of electronic and thermal Energies -836.156404 Eh
Sum of electronic and thermal Enthalpies -836.155460 Eh
Sum of electronic and thermal Free Energies -836.242983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3818 0.5008 -0.7700 0.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6258 -133.1549 -128.9245 2.7592 -0.6613 1.9587

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