GENERAL INFO

Title: 000140493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -729.997824385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.2424 -0.0009 0.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3468 -99.2346 -129.5785 0.0594 -11.0023 0.1656

JOB |

Energies

Energy Value Units
SCF Done: -729.998002277 Eh
Zero-point correction 0.317145 Eh
Thermal correction to Energy 0.335393 Eh
Thermal correction to Enthalpy 0.336337 Eh
Thermal correction to Gibbs Free Energy 0.272074 Eh
Sum of electronic and zero-point Energies -729.680857 Eh
Sum of electronic and thermal Energies -729.662610 Eh
Sum of electronic and thermal Enthalpies -729.661666 Eh
Sum of electronic and thermal Free Energies -729.725928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.2431 -0.0006 0.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0385 -99.2019 -131.8839 0.0000 -7.7386 -0.0060

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