GENERAL INFO

Title: 000017398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -768.217908349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5210 2.1402 -3.6806 4.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9410 -120.3439 -113.6358 -7.7689 0.7681 11.6668

JOB |

Energies

Energy Value Units
SCF Done: -768.217898147 Eh
Zero-point correction 0.326083 Eh
Thermal correction to Energy 0.344460 Eh
Thermal correction to Enthalpy 0.345404 Eh
Thermal correction to Gibbs Free Energy 0.278873 Eh
Sum of electronic and zero-point Energies -767.891815 Eh
Sum of electronic and thermal Energies -767.873439 Eh
Sum of electronic and thermal Enthalpies -767.872494 Eh
Sum of electronic and thermal Free Energies -767.939025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6809 -2.9381 2.9983 4.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4715 -125.5499 -108.8435 8.8147 0.0672 8.5974

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