GENERAL INFO

Title: 000238373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3
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: -822.314714352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8425 6.6706 1.8101 6.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8812 -122.6126 -124.9192 4.7707 7.5994 -13.7204

JOB |

Energies

Energy Value Units
SCF Done: -822.314713747 Eh
Zero-point correction 0.319983 Eh
Thermal correction to Energy 0.338990 Eh
Thermal correction to Enthalpy 0.339934 Eh
Thermal correction to Gibbs Free Energy 0.268176 Eh
Sum of electronic and zero-point Energies -821.994731 Eh
Sum of electronic and thermal Energies -821.975724 Eh
Sum of electronic and thermal Enthalpies -821.974779 Eh
Sum of electronic and thermal Free Energies -822.046538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6981 -6.5909 -2.1350 6.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4561 -121.2383 -126.7023 -3.8627 -7.1379 -14.0252

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