GENERAL INFO

Title: 000193024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -826.330497128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8983 2.0048 -0.5353 2.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0378 -93.8645 -116.1649 1.1681 -6.2705 6.3141

JOB |

Energies

Energy Value Units
SCF Done: -826.330502835 Eh
Zero-point correction 0.320617 Eh
Thermal correction to Energy 0.338108 Eh
Thermal correction to Enthalpy 0.339052 Eh
Thermal correction to Gibbs Free Energy 0.271581 Eh
Sum of electronic and zero-point Energies -826.009886 Eh
Sum of electronic and thermal Energies -825.992395 Eh
Sum of electronic and thermal Enthalpies -825.991451 Eh
Sum of electronic and thermal Free Energies -826.058922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7487 1.9680 -0.6192 2.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9209 -93.2647 -116.9412 2.1283 -4.6126 5.1233

Report data Creative Commons License
This HTML file Creative Commons License