GENERAL INFO

Title: 000021668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2
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: -850.329774879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3929 0.6690 0.4901 0.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4455 -133.3913 -123.4875 -4.5627 -3.1405 -1.4099

JOB |

Energies

Energy Value Units
SCF Done: -850.329650491 Eh
Zero-point correction 0.455361 Eh
Thermal correction to Energy 0.475660 Eh
Thermal correction to Enthalpy 0.476604 Eh
Thermal correction to Gibbs Free Energy 0.403903 Eh
Sum of electronic and zero-point Energies -849.874290 Eh
Sum of electronic and thermal Energies -849.853990 Eh
Sum of electronic and thermal Enthalpies -849.853046 Eh
Sum of electronic and thermal Free Energies -849.925747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4783 -0.5940 -0.5113 0.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8775 -131.8712 -123.6651 6.1930 3.3771 -1.2705

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