GENERAL INFO

Title: 000114985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108901
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: -846.719012617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1198 2.9877 -1.3735 5.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6756 -127.4570 -117.9862 -17.6513 0.8123 -0.9223

JOB |

Energies

Energy Value Units
SCF Done: -846.719026585 Eh
Zero-point correction 0.380533 Eh
Thermal correction to Energy 0.402012 Eh
Thermal correction to Enthalpy 0.402956 Eh
Thermal correction to Gibbs Free Energy 0.327446 Eh
Sum of electronic and zero-point Energies -846.338493 Eh
Sum of electronic and thermal Energies -846.317015 Eh
Sum of electronic and thermal Enthalpies -846.316070 Eh
Sum of electronic and thermal Free Energies -846.391580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1831 -5.0171 1.1050 5.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1459 -150.3172 -118.3245 10.2414 -0.4052 -1.5540

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