GENERAL INFO

Title: 000218499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3
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: -860.403811573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8905 0.9558 1.0399 1.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9783 -111.0478 -121.7276 3.7925 7.0455 -0.0367

JOB |

Energies

Energy Value Units
SCF Done: -860.403726575 Eh
Zero-point correction 0.329243 Eh
Thermal correction to Energy 0.347420 Eh
Thermal correction to Enthalpy 0.348364 Eh
Thermal correction to Gibbs Free Energy 0.282388 Eh
Sum of electronic and zero-point Energies -860.074484 Eh
Sum of electronic and thermal Energies -860.056306 Eh
Sum of electronic and thermal Enthalpies -860.055362 Eh
Sum of electronic and thermal Free Energies -860.121339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8253 -1.0512 1.0014 1.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0920 -111.4238 -120.1511 5.1667 -5.9778 0.9359

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