GENERAL INFO

Title: 000152057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99021
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: -896.071712625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5842 -2.6380 1.5963 4.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9450 -112.7178 -130.8452 -7.2755 0.7066 2.6786

JOB |

Energies

Energy Value Units
SCF Done: -896.071693115 Eh
Zero-point correction 0.290258 Eh
Thermal correction to Energy 0.307355 Eh
Thermal correction to Enthalpy 0.308299 Eh
Thermal correction to Gibbs Free Energy 0.244619 Eh
Sum of electronic and zero-point Energies -895.781435 Eh
Sum of electronic and thermal Energies -895.764339 Eh
Sum of electronic and thermal Enthalpies -895.763394 Eh
Sum of electronic and thermal Free Energies -895.827074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2269 1.5152 1.8632 4.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1008 -115.6625 -131.3725 -2.2912 -0.4665 -0.7136

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