GENERAL INFO

Title: 000296812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2
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: -883.573507561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9394 0.7111 1.1495 1.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3145 -126.9347 -122.4675 4.2314 0.2604 1.8974

JOB |

Energies

Energy Value Units
SCF Done: -883.573511326 Eh
Zero-point correction 0.364021 Eh
Thermal correction to Energy 0.384464 Eh
Thermal correction to Enthalpy 0.385408 Eh
Thermal correction to Gibbs Free Energy 0.315578 Eh
Sum of electronic and zero-point Energies -883.209490 Eh
Sum of electronic and thermal Energies -883.189048 Eh
Sum of electronic and thermal Enthalpies -883.188103 Eh
Sum of electronic and thermal Free Energies -883.257934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8476 0.7218 1.2119 1.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0896 -126.8646 -122.5277 4.1629 0.0978 2.3735

Report data Creative Commons License
This HTML file Creative Commons License