GENERAL INFO

Title: 000186120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38 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: -855.107948292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 -1.0113 1.9184 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8247 -129.7556 -134.9375 -1.9880 8.9375 -3.5081

JOB |

Energies

Energy Value Units
SCF Done: -855.107870296 Eh
Zero-point correction 0.538812 Eh
Thermal correction to Energy 0.564236 Eh
Thermal correction to Enthalpy 0.565180 Eh
Thermal correction to Gibbs Free Energy 0.479414 Eh
Sum of electronic and zero-point Energies -854.569059 Eh
Sum of electronic and thermal Energies -854.543634 Eh
Sum of electronic and thermal Enthalpies -854.542690 Eh
Sum of electronic and thermal Free Energies -854.628456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3061 -1.2479 1.7370 2.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8659 -128.8964 -136.4218 -3.4415 8.5099 -2.6431

Report data Creative Commons License
This HTML file Creative Commons License