GENERAL INFO

Title: 000168897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102996
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: -867.569020776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2280 -0.0187 1.2826 1.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9905 -124.5260 -124.0449 -0.4518 1.9187 0.7467

JOB |

Energies

Energy Value Units
SCF Done: -867.569083197 Eh
Zero-point correction 0.381717 Eh
Thermal correction to Energy 0.400369 Eh
Thermal correction to Enthalpy 0.401314 Eh
Thermal correction to Gibbs Free Energy 0.335287 Eh
Sum of electronic and zero-point Energies -867.187366 Eh
Sum of electronic and thermal Energies -867.168714 Eh
Sum of electronic and thermal Enthalpies -867.167770 Eh
Sum of electronic and thermal Free Energies -867.233797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3036 0.0143 1.2659 1.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3431 -124.4623 -123.9014 -0.0380 1.9045 0.5068

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