GENERAL INFO

Title: 000104052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -896.113418208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5383 2.7175 0.0014 2.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6969 -105.1883 -129.9930 -13.1660 -0.0145 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -896.113399218 Eh
Zero-point correction 0.290506 Eh
Thermal correction to Energy 0.307448 Eh
Thermal correction to Enthalpy 0.308392 Eh
Thermal correction to Gibbs Free Energy 0.246688 Eh
Sum of electronic and zero-point Energies -895.822893 Eh
Sum of electronic and thermal Energies -895.805951 Eh
Sum of electronic and thermal Enthalpies -895.805007 Eh
Sum of electronic and thermal Free Energies -895.866711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4317 2.7364 0.0014 2.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7054 -106.2394 -129.9923 -12.4759 -0.0150 0.0111

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