GENERAL INFO

Title: 000224737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33N3
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: -982.936718725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4218 2.3050 0.8079 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8669 -139.7548 -148.3356 12.4947 1.6335 -0.5238

JOB |

Energies

Energy Value Units
SCF Done: -982.936664784 Eh
Zero-point correction 0.497390 Eh
Thermal correction to Energy 0.523475 Eh
Thermal correction to Enthalpy 0.524419 Eh
Thermal correction to Gibbs Free Energy 0.440563 Eh
Sum of electronic and zero-point Energies -982.439275 Eh
Sum of electronic and thermal Energies -982.413190 Eh
Sum of electronic and thermal Enthalpies -982.412246 Eh
Sum of electronic and thermal Free Energies -982.496102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2358 -2.6574 0.7154 5.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2443 -142.0595 -148.3085 13.9765 -1.5849 0.7874

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