GENERAL INFO

Title: 000058702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -732.568855496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7752 -0.0246 0.1251 0.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1384 -101.8085 -114.5183 1.7047 -1.8233 0.1962

JOB |

Energies

Energy Value Units
SCF Done: -732.568858531 Eh
Zero-point correction 0.369993 Eh
Thermal correction to Energy 0.386553 Eh
Thermal correction to Enthalpy 0.387497 Eh
Thermal correction to Gibbs Free Energy 0.324792 Eh
Sum of electronic and zero-point Energies -732.198865 Eh
Sum of electronic and thermal Energies -732.182305 Eh
Sum of electronic and thermal Enthalpies -732.181361 Eh
Sum of electronic and thermal Free Energies -732.244067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7743 0.0294 0.1292 0.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4035 -101.8312 -114.5340 1.7635 1.7820 -0.3084

Report data Creative Commons License
This HTML file Creative Commons License