GENERAL INFO

Title: 000185260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111203
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: -769.434301296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2723 0.3593 -0.3988 2.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1500 -105.3959 -119.8225 1.1876 -1.5357 -0.5823

JOB |

Energies

Energy Value Units
SCF Done: -769.434302148 Eh
Zero-point correction 0.352137 Eh
Thermal correction to Energy 0.368438 Eh
Thermal correction to Enthalpy 0.369382 Eh
Thermal correction to Gibbs Free Energy 0.306575 Eh
Sum of electronic and zero-point Energies -769.082165 Eh
Sum of electronic and thermal Energies -769.065864 Eh
Sum of electronic and thermal Enthalpies -769.064920 Eh
Sum of electronic and thermal Free Energies -769.127728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2744 -0.2658 -0.4579 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1787 -106.1337 -119.1147 0.8622 1.6081 3.1820

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