GENERAL INFO

Title: 000054899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -769.466699617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4470 -1.5876 -0.6549 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1293 -102.4173 -119.5269 -0.4034 -3.1295 -0.7473

JOB |

Energies

Energy Value Units
SCF Done: -769.466633774 Eh
Zero-point correction 0.351804 Eh
Thermal correction to Energy 0.369424 Eh
Thermal correction to Enthalpy 0.370368 Eh
Thermal correction to Gibbs Free Energy 0.304999 Eh
Sum of electronic and zero-point Energies -769.114830 Eh
Sum of electronic and thermal Energies -769.097210 Eh
Sum of electronic and thermal Enthalpies -769.096266 Eh
Sum of electronic and thermal Free Energies -769.161635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5689 1.4712 0.6458 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2337 -102.5435 -119.5013 0.0163 2.9141 -0.6445

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