GENERAL INFO

Title: 000094353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -964.479410941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.4779 -0.0007 0.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6640 -144.1373 -144.4839 -0.0020 -1.7050 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -964.479398374 Eh
Zero-point correction 0.469416 Eh
Thermal correction to Energy 0.492363 Eh
Thermal correction to Enthalpy 0.493307 Eh
Thermal correction to Gibbs Free Energy 0.413681 Eh
Sum of electronic and zero-point Energies -964.009982 Eh
Sum of electronic and thermal Energies -963.987036 Eh
Sum of electronic and thermal Enthalpies -963.986092 Eh
Sum of electronic and thermal Free Energies -964.065718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.4778 -0.0002 0.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7358 -144.1770 -144.4130 -0.0037 1.8013 0.0030

Report data Creative Commons License
This HTML file Creative Commons License