GENERAL INFO

Title: 000070408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47122
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: -846.738076497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6346 -1.2491 2.1824 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5676 -121.8894 -118.9711 0.1694 -4.6776 -3.9887

JOB |

Energies

Energy Value Units
SCF Done: -846.738047445 Eh
Zero-point correction 0.384774 Eh
Thermal correction to Energy 0.403905 Eh
Thermal correction to Enthalpy 0.404849 Eh
Thermal correction to Gibbs Free Energy 0.336875 Eh
Sum of electronic and zero-point Energies -846.353273 Eh
Sum of electronic and thermal Energies -846.334142 Eh
Sum of electronic and thermal Enthalpies -846.333198 Eh
Sum of electronic and thermal Free Energies -846.401173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5515 1.2647 2.1966 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8371 -121.9643 -118.8769 0.4740 5.3384 3.5577

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