GENERAL INFO

Title: 000115448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -884.782016025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5782 -0.1607 -0.3079 0.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3822 -125.0455 -125.3752 -0.0921 -5.1433 -0.4355

JOB |

Energies

Energy Value Units
SCF Done: -884.781999767 Eh
Zero-point correction 0.392404 Eh
Thermal correction to Energy 0.411289 Eh
Thermal correction to Enthalpy 0.412233 Eh
Thermal correction to Gibbs Free Energy 0.341305 Eh
Sum of electronic and zero-point Energies -884.389595 Eh
Sum of electronic and thermal Energies -884.370711 Eh
Sum of electronic and thermal Enthalpies -884.369767 Eh
Sum of electronic and thermal Free Energies -884.440694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5973 0.0816 0.3041 0.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2049 -124.8562 -125.9111 -0.6270 5.0558 -0.6105

Report data Creative Commons License
This HTML file Creative Commons License