GENERAL INFO

Title: 000146675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.789415015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2379 0.0806 -1.1207 9.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6223 -91.7390 -118.8908 -11.2089 -6.4781 3.1553

JOB |

Energies

Energy Value Units
SCF Done: -844.789403813 Eh
Zero-point correction 0.352542 Eh
Thermal correction to Energy 0.371911 Eh
Thermal correction to Enthalpy 0.372855 Eh
Thermal correction to Gibbs Free Energy 0.306295 Eh
Sum of electronic and zero-point Energies -844.436862 Eh
Sum of electronic and thermal Energies -844.417493 Eh
Sum of electronic and thermal Enthalpies -844.416549 Eh
Sum of electronic and thermal Free Energies -844.483109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7369 -0.2183 1.5622 8.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8446 -92.2721 -118.7551 11.0577 4.0267 4.4944

Report data Creative Commons License
This HTML file Creative Commons License