GENERAL INFO

Title: 000220523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H38N2
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: -855.114985941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0595 -2.4046 -2.1591 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9506 -137.3659 -136.9920 -7.0033 -9.8225 -3.6673

JOB |

Energies

Energy Value Units
SCF Done: -855.114988630 Eh
Zero-point correction 0.538593 Eh
Thermal correction to Energy 0.565082 Eh
Thermal correction to Enthalpy 0.566026 Eh
Thermal correction to Gibbs Free Energy 0.477401 Eh
Sum of electronic and zero-point Energies -854.576395 Eh
Sum of electronic and thermal Energies -854.549907 Eh
Sum of electronic and thermal Enthalpies -854.548963 Eh
Sum of electronic and thermal Free Energies -854.637587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0440 2.4117 2.1588 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8211 -137.5081 -137.0446 7.2795 10.0519 -3.7300

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