GENERAL INFO

Title: 000025019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5
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: -854.414554889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0901 1.6550 3.5923 5.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3161 -101.4905 -115.1935 11.2592 1.9179 11.9080

JOB |

Energies

Energy Value Units
SCF Done: -854.414626686 Eh
Zero-point correction 0.298851 Eh
Thermal correction to Energy 0.317261 Eh
Thermal correction to Enthalpy 0.318205 Eh
Thermal correction to Gibbs Free Energy 0.250033 Eh
Sum of electronic and zero-point Energies -854.115775 Eh
Sum of electronic and thermal Energies -854.097366 Eh
Sum of electronic and thermal Enthalpies -854.096422 Eh
Sum of electronic and thermal Free Energies -854.164593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2373 -1.4945 -3.5328 5.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4805 -102.8049 -116.5463 -10.9277 -2.2044 10.9716

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