GENERAL INFO

Title: 000117374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -846.760043363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4154 0.1190 1.3873 2.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5732 -123.4714 -120.9782 3.0216 -0.9477 5.8414

JOB |

Energies

Energy Value Units
SCF Done: -846.759991292 Eh
Zero-point correction 0.385798 Eh
Thermal correction to Energy 0.405514 Eh
Thermal correction to Enthalpy 0.406458 Eh
Thermal correction to Gibbs Free Energy 0.334442 Eh
Sum of electronic and zero-point Energies -846.374193 Eh
Sum of electronic and thermal Energies -846.354477 Eh
Sum of electronic and thermal Enthalpies -846.353533 Eh
Sum of electronic and thermal Free Energies -846.425549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4128 -0.8074 1.1400 2.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7128 -117.7529 -126.7511 2.0674 2.4665 -3.9674

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