GENERAL INFO

Title: 000251582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154906
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: -943.686525540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7719 0.9393 -0.1962 2.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3075 -132.2684 -144.9516 -2.3707 2.4214 0.3085

JOB |

Energies

Energy Value Units
SCF Done: -943.686511901 Eh
Zero-point correction 0.471228 Eh
Thermal correction to Energy 0.496475 Eh
Thermal correction to Enthalpy 0.497419 Eh
Thermal correction to Gibbs Free Energy 0.411948 Eh
Sum of electronic and zero-point Energies -943.215284 Eh
Sum of electronic and thermal Energies -943.190037 Eh
Sum of electronic and thermal Enthalpies -943.189093 Eh
Sum of electronic and thermal Free Energies -943.274564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7598 -0.9562 -0.2214 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6586 -132.2728 -144.9738 -2.0271 -2.3450 0.0197

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