GENERAL INFO

Title: 000058967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -692.147850876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5383 1.4656 -0.1697 1.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0597 -90.4063 -104.3932 -9.6937 0.7454 -4.4082

JOB |

Energies

Energy Value Units
SCF Done: -692.147869492 Eh
Zero-point correction 0.319114 Eh
Thermal correction to Energy 0.334240 Eh
Thermal correction to Enthalpy 0.335184 Eh
Thermal correction to Gibbs Free Energy 0.276189 Eh
Sum of electronic and zero-point Energies -691.828756 Eh
Sum of electronic and thermal Energies -691.813630 Eh
Sum of electronic and thermal Enthalpies -691.812686 Eh
Sum of electronic and thermal Free Energies -691.871680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6804 -1.4141 0.0564 1.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8535 -91.3352 -105.5028 -10.4856 0.3892 2.2927

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