GENERAL INFO

Title: 000007567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4493
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: -769.435134029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 2.1409 -1.0156 2.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8249 -109.4939 -111.1890 -2.7646 -5.7765 -0.9511

JOB |

Energies

Energy Value Units
SCF Done: -769.435146733 Eh
Zero-point correction 0.348441 Eh
Thermal correction to Energy 0.368155 Eh
Thermal correction to Enthalpy 0.369099 Eh
Thermal correction to Gibbs Free Energy 0.297381 Eh
Sum of electronic and zero-point Energies -769.086706 Eh
Sum of electronic and thermal Energies -769.066992 Eh
Sum of electronic and thermal Enthalpies -769.066047 Eh
Sum of electronic and thermal Free Energies -769.137765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.3702 -0.0024 2.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0784 -109.4795 -112.3557 0.0635 3.8222 0.0053

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