GENERAL INFO

Title: 000046531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1
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: -825.987318945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9482 2.0481 -0.0033 2.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7776 -107.4191 -129.6821 1.8251 0.0029 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -825.987243431 Eh
Zero-point correction 0.307370 Eh
Thermal correction to Energy 0.323762 Eh
Thermal correction to Enthalpy 0.324706 Eh
Thermal correction to Gibbs Free Energy 0.263645 Eh
Sum of electronic and zero-point Energies -825.679873 Eh
Sum of electronic and thermal Energies -825.663481 Eh
Sum of electronic and thermal Enthalpies -825.662537 Eh
Sum of electronic and thermal Free Energies -825.723599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0456 -2.0001 -0.0034 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7776 -107.6808 -129.6805 1.4601 -0.0029 0.0066

Report data Creative Commons License
This HTML file Creative Commons License