GENERAL INFO

Title: 000042744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29686
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: -825.999178974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9398 1.8615 0.1122 2.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7065 -108.0063 -129.6370 -1.4139 -0.0091 0.3109

JOB |

Energies

Energy Value Units
SCF Done: -825.999174707 Eh
Zero-point correction 0.306835 Eh
Thermal correction to Energy 0.323374 Eh
Thermal correction to Enthalpy 0.324318 Eh
Thermal correction to Gibbs Free Energy 0.263533 Eh
Sum of electronic and zero-point Energies -825.692339 Eh
Sum of electronic and thermal Energies -825.675801 Eh
Sum of electronic and thermal Enthalpies -825.674857 Eh
Sum of electronic and thermal Free Energies -825.735641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9264 1.8751 0.1146 2.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1552 -108.1058 -129.6359 -1.6098 0.0048 0.3230

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