GENERAL INFO

Title: 000005916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -744.998018264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2106 -0.1409 0.1328 5.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5465 -95.6473 -113.1374 1.8205 1.3933 0.9675

JOB |

Energies

Energy Value Units
SCF Done: -744.997984595 Eh
Zero-point correction 0.285524 Eh
Thermal correction to Energy 0.302850 Eh
Thermal correction to Enthalpy 0.303795 Eh
Thermal correction to Gibbs Free Energy 0.239045 Eh
Sum of electronic and zero-point Energies -744.712460 Eh
Sum of electronic and thermal Energies -744.695134 Eh
Sum of electronic and thermal Enthalpies -744.694190 Eh
Sum of electronic and thermal Free Energies -744.758940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2142 0.0195 0.0150 5.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1230 -95.4985 -113.2266 2.6299 -0.0375 0.0124

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