GENERAL INFO

Title: 000221230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31N3
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: -943.684432119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7249 -0.3450 0.4124 0.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1708 -135.3877 -145.8333 2.2303 -2.8079 1.6335

JOB |

Energies

Energy Value Units
SCF Done: -943.684375918 Eh
Zero-point correction 0.471525 Eh
Thermal correction to Energy 0.496759 Eh
Thermal correction to Enthalpy 0.497703 Eh
Thermal correction to Gibbs Free Energy 0.412175 Eh
Sum of electronic and zero-point Energies -943.212851 Eh
Sum of electronic and thermal Energies -943.187617 Eh
Sum of electronic and thermal Enthalpies -943.186673 Eh
Sum of electronic and thermal Free Energies -943.272201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7338 0.3040 0.4288 0.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6238 -135.2644 -146.0517 1.7279 2.5852 -0.9722

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