GENERAL INFO

Title: 000054286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -819.970474344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 2.9723 -3.2970 4.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2051 -110.5052 -113.9587 -7.3788 -0.5971 -0.1939

JOB |

Energies

Energy Value Units
SCF Done: -819.970468835 Eh
Zero-point correction 0.277283 Eh
Thermal correction to Energy 0.294157 Eh
Thermal correction to Enthalpy 0.295101 Eh
Thermal correction to Gibbs Free Energy 0.231397 Eh
Sum of electronic and zero-point Energies -819.693185 Eh
Sum of electronic and thermal Energies -819.676312 Eh
Sum of electronic and thermal Enthalpies -819.675368 Eh
Sum of electronic and thermal Free Energies -819.739072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 3.8243 -2.2982 4.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9543 -112.3822 -113.6593 -7.2417 -2.6415 0.6639

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