GENERAL INFO

Title: 000210066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1
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: -867.579158287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4654 -0.5506 -0.0895 1.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1470 -122.2245 -130.8134 -1.1800 3.6284 -0.7480

JOB |

Energies

Energy Value Units
SCF Done: -867.579106936 Eh
Zero-point correction 0.381042 Eh
Thermal correction to Energy 0.399942 Eh
Thermal correction to Enthalpy 0.400887 Eh
Thermal correction to Gibbs Free Energy 0.333387 Eh
Sum of electronic and zero-point Energies -867.198065 Eh
Sum of electronic and thermal Energies -867.179164 Eh
Sum of electronic and thermal Enthalpies -867.178220 Eh
Sum of electronic and thermal Free Energies -867.245720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4462 0.5720 0.1922 1.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3445 -122.1102 -131.2453 1.2325 -3.2373 -0.4210

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