GENERAL INFO

Title: 000059318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -922.844485078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6405 -1.6254 -0.5887 1.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6517 -124.4023 -131.4991 0.2213 -7.8279 1.2549

JOB |

Energies

Energy Value Units
SCF Done: -922.844432052 Eh
Zero-point correction 0.395496 Eh
Thermal correction to Energy 0.415871 Eh
Thermal correction to Enthalpy 0.416815 Eh
Thermal correction to Gibbs Free Energy 0.344775 Eh
Sum of electronic and zero-point Energies -922.448936 Eh
Sum of electronic and thermal Energies -922.428561 Eh
Sum of electronic and thermal Enthalpies -922.427617 Eh
Sum of electronic and thermal Free Energies -922.499657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4745 0.8836 0.6665 1.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8765 -137.8149 -130.3642 -1.6692 0.0914 7.3407

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