GENERAL INFO

Title: 000071397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -865.097533560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 0.2029 0.6667 0.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4187 -117.7404 -130.3369 -0.8720 0.4881 4.9165

JOB |

Energies

Energy Value Units
SCF Done: -865.097489479 Eh
Zero-point correction 0.331920 Eh
Thermal correction to Energy 0.351575 Eh
Thermal correction to Enthalpy 0.352519 Eh
Thermal correction to Gibbs Free Energy 0.282333 Eh
Sum of electronic and zero-point Energies -864.765570 Eh
Sum of electronic and thermal Energies -864.745915 Eh
Sum of electronic and thermal Enthalpies -864.744971 Eh
Sum of electronic and thermal Free Energies -864.815157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6474 0.2785 -0.6538 0.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7867 -117.1684 -130.8298 1.5338 1.0568 -4.2186

Report data Creative Commons License
This HTML file Creative Commons License