GENERAL INFO

Title: 000011293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -897.237248582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4443 6.9711 -0.0004 7.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2803 -143.3774 -118.1470 9.5617 -0.0044 -0.0306

JOB |

Energies

Energy Value Units
SCF Done: -897.237255868 Eh
Zero-point correction 0.309617 Eh
Thermal correction to Energy 0.327536 Eh
Thermal correction to Enthalpy 0.328480 Eh
Thermal correction to Gibbs Free Energy 0.263776 Eh
Sum of electronic and zero-point Energies -896.927639 Eh
Sum of electronic and thermal Energies -896.909720 Eh
Sum of electronic and thermal Enthalpies -896.908775 Eh
Sum of electronic and thermal Free Energies -896.973480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0565 -7.0403 0.0016 7.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4123 -144.5633 -118.1471 6.4181 0.0020 0.0390

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