GENERAL INFO

Title: 000010161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3
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: -974.623920198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.9385 -0.0017 0.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4404 -124.9187 -142.2587 0.0106 0.0283 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -974.623920202 Eh
Zero-point correction 0.345137 Eh
Thermal correction to Energy 0.365240 Eh
Thermal correction to Enthalpy 0.366185 Eh
Thermal correction to Gibbs Free Energy 0.298124 Eh
Sum of electronic and zero-point Energies -974.278783 Eh
Sum of electronic and thermal Energies -974.258680 Eh
Sum of electronic and thermal Enthalpies -974.257736 Eh
Sum of electronic and thermal Free Energies -974.325796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9385 0.0017 0.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4403 -124.9078 -142.2587 0.0000 -0.0283 -0.0045

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