GENERAL INFO

Title: 000227318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143307
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: -855.083234599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8170 -3.6730 -2.0966 4.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4572 -160.6193 -138.0312 13.4647 5.6424 -10.3218

JOB |

Energies

Energy Value Units
SCF Done: -855.083192301 Eh
Zero-point correction 0.534341 Eh
Thermal correction to Energy 0.561470 Eh
Thermal correction to Enthalpy 0.562414 Eh
Thermal correction to Gibbs Free Energy 0.473579 Eh
Sum of electronic and zero-point Energies -854.548852 Eh
Sum of electronic and thermal Energies -854.521722 Eh
Sum of electronic and thermal Enthalpies -854.520778 Eh
Sum of electronic and thermal Free Energies -854.609613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8102 -4.0352 1.2754 4.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2093 -165.3274 -134.6219 -14.1710 2.9182 4.8584

Report data Creative Commons License
This HTML file Creative Commons License