GENERAL INFO

Title: 000059002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37991
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: -769.428937574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8645 -2.4444 0.5857 2.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1267 -104.8951 -116.4413 -7.7189 -4.3578 -2.7574

JOB |

Energies

Energy Value Units
SCF Done: -769.428731063 Eh
Zero-point correction 0.351099 Eh
Thermal correction to Energy 0.368673 Eh
Thermal correction to Enthalpy 0.369617 Eh
Thermal correction to Gibbs Free Energy 0.303167 Eh
Sum of electronic and zero-point Energies -769.077632 Eh
Sum of electronic and thermal Energies -769.060058 Eh
Sum of electronic and thermal Enthalpies -769.059114 Eh
Sum of electronic and thermal Free Energies -769.125564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 -2.4796 0.0230 2.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0283 -105.0065 -117.3462 6.7749 -5.8686 -0.0228

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