GENERAL INFO

Title: 000280710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2
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: -768.247893443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1923 0.8854 0.6481 1.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3194 -109.4857 -111.3917 5.7793 4.3862 -2.3182

JOB |

Energies

Energy Value Units
SCF Done: -768.247924351 Eh
Zero-point correction 0.330833 Eh
Thermal correction to Energy 0.347345 Eh
Thermal correction to Enthalpy 0.348289 Eh
Thermal correction to Gibbs Free Energy 0.284886 Eh
Sum of electronic and zero-point Energies -767.917091 Eh
Sum of electronic and thermal Energies -767.900579 Eh
Sum of electronic and thermal Enthalpies -767.899635 Eh
Sum of electronic and thermal Free Energies -767.963039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 0.8107 -0.7262 1.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7577 -109.3651 -112.2863 -5.0873 4.5664 2.4690

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