GENERAL INFO

Title: 000276102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3
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: -784.300758693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9014 2.7866 -2.3705 3.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9503 -106.2943 -106.7789 12.3643 -0.4520 -5.5537

JOB |

Energies

Energy Value Units
SCF Done: -784.300641659 Eh
Zero-point correction 0.317609 Eh
Thermal correction to Energy 0.335120 Eh
Thermal correction to Enthalpy 0.336064 Eh
Thermal correction to Gibbs Free Energy 0.269859 Eh
Sum of electronic and zero-point Energies -783.983033 Eh
Sum of electronic and thermal Energies -783.965522 Eh
Sum of electronic and thermal Enthalpies -783.964577 Eh
Sum of electronic and thermal Free Energies -784.030782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7948 -3.6820 0.0453 3.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6346 -101.9357 -112.9783 10.3612 -7.5740 1.6178

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