GENERAL INFO

Title: 000002957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -768.647077025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7582 -1.5721 0.4132 2.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3433 -82.6410 -117.9734 2.1069 -3.0727 0.7468

JOB |

Energies

Energy Value Units
SCF Done: -768.647056034 Eh
Zero-point correction 0.340464 Eh
Thermal correction to Energy 0.359225 Eh
Thermal correction to Enthalpy 0.360169 Eh
Thermal correction to Gibbs Free Energy 0.291754 Eh
Sum of electronic and zero-point Energies -768.306592 Eh
Sum of electronic and thermal Energies -768.287831 Eh
Sum of electronic and thermal Enthalpies -768.286887 Eh
Sum of electronic and thermal Free Energies -768.355302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2090 1.1011 -0.2451 2.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
12.7898 -83.1728 -117.8017 -0.4415 1.4687 -3.1109

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