GENERAL INFO

Title: 000160928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -822.306041243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4438 0.0733 -0.4481 5.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9122 -107.5671 -123.7134 -0.0056 -3.0165 -1.5684

JOB |

Energies

Energy Value Units
SCF Done: -822.306010505 Eh
Zero-point correction 0.323221 Eh
Thermal correction to Energy 0.340391 Eh
Thermal correction to Enthalpy 0.341335 Eh
Thermal correction to Gibbs Free Energy 0.276378 Eh
Sum of electronic and zero-point Energies -821.982790 Eh
Sum of electronic and thermal Energies -821.965619 Eh
Sum of electronic and thermal Enthalpies -821.964675 Eh
Sum of electronic and thermal Free Energies -822.029632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4501 -0.2037 -0.3129 5.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8506 -107.4840 -123.9288 0.5618 1.7854 1.2142

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