GENERAL INFO

Title: 000036923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23508
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: -769.475816363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9345 -1.6986 0.7051 4.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9301 -104.3204 -117.6905 2.4879 -0.0285 -1.7383

JOB |

Energies

Energy Value Units
SCF Done: -769.475724260 Eh
Zero-point correction 0.351784 Eh
Thermal correction to Energy 0.369605 Eh
Thermal correction to Enthalpy 0.370549 Eh
Thermal correction to Gibbs Free Energy 0.305249 Eh
Sum of electronic and zero-point Energies -769.123941 Eh
Sum of electronic and thermal Energies -769.106119 Eh
Sum of electronic and thermal Enthalpies -769.105175 Eh
Sum of electronic and thermal Free Energies -769.170475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2449 -0.6112 -0.6836 4.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2950 -103.8520 -117.6167 2.0373 -0.8189 -1.8213

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