GENERAL INFO

Title: 000278316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2
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: -846.779376479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4258 -0.5698 1.4592 2.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3145 -115.6742 -127.7386 -1.5290 -2.5445 -4.6209

JOB |

Energies

Energy Value Units
SCF Done: -846.779357184 Eh
Zero-point correction 0.390565 Eh
Thermal correction to Energy 0.407415 Eh
Thermal correction to Enthalpy 0.408359 Eh
Thermal correction to Gibbs Free Energy 0.346790 Eh
Sum of electronic and zero-point Energies -846.388792 Eh
Sum of electronic and thermal Energies -846.371942 Eh
Sum of electronic and thermal Enthalpies -846.370998 Eh
Sum of electronic and thermal Free Energies -846.432567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4244 -0.5833 -1.4566 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1832 -115.4483 -127.9123 1.4861 -2.3691 4.3308

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