GENERAL INFO

Title: 000068283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -824.788552653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.5369 -0.0003 1.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0711 -102.6795 -129.7371 0.0004 4.8742 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -824.788562116 Eh
Zero-point correction 0.287362 Eh
Thermal correction to Energy 0.302933 Eh
Thermal correction to Enthalpy 0.303878 Eh
Thermal correction to Gibbs Free Energy 0.243584 Eh
Sum of electronic and zero-point Energies -824.501200 Eh
Sum of electronic and thermal Energies -824.485629 Eh
Sum of electronic and thermal Enthalpies -824.484685 Eh
Sum of electronic and thermal Free Energies -824.544978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.5369 -0.0001 1.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9690 -102.6563 -129.8391 0.0014 4.6632 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License