GENERAL INFO

Title: 000203249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -783.048485799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1759 -3.0177 -0.7718 3.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9514 -98.2273 -114.7120 -0.9272 2.3581 0.9989

JOB |

Energies

Energy Value Units
SCF Done: -783.048499379 Eh
Zero-point correction 0.294415 Eh
Thermal correction to Energy 0.310654 Eh
Thermal correction to Enthalpy 0.311598 Eh
Thermal correction to Gibbs Free Energy 0.249464 Eh
Sum of electronic and zero-point Energies -782.754085 Eh
Sum of electronic and thermal Energies -782.737845 Eh
Sum of electronic and thermal Enthalpies -782.736901 Eh
Sum of electronic and thermal Free Energies -782.799036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1870 3.0284 0.7108 3.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9045 -98.7425 -114.8302 0.9883 -2.1597 0.5878

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