GENERAL INFO

Title: 000017395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -807.479077681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 -3.0855 3.9244 5.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0830 -126.3442 -124.0284 -4.8928 1.5029 16.2490

JOB |

Energies

Energy Value Units
SCF Done: -807.479150899 Eh
Zero-point correction 0.354443 Eh
Thermal correction to Energy 0.374168 Eh
Thermal correction to Enthalpy 0.375112 Eh
Thermal correction to Gibbs Free Energy 0.304715 Eh
Sum of electronic and zero-point Energies -807.124708 Eh
Sum of electronic and thermal Energies -807.104983 Eh
Sum of electronic and thermal Enthalpies -807.104039 Eh
Sum of electronic and thermal Free Energies -807.174436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5491 -3.2823 -3.7021 5.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1616 -128.9130 -122.6641 5.7531 2.4061 -16.3250

Report data Creative Commons License
This HTML file Creative Commons License