GENERAL INFO

Title: 000225015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31N3O
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: -1018.81597554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5003 -0.8111 0.2711 2.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2823 -137.4929 -151.0535 8.2229 0.4150 1.5685

JOB |

Energies

Energy Value Units
SCF Done: -1018.81595577 Eh
Zero-point correction 0.475024 Eh
Thermal correction to Energy 0.501359 Eh
Thermal correction to Enthalpy 0.502303 Eh
Thermal correction to Gibbs Free Energy 0.416140 Eh
Sum of electronic and zero-point Energies -1018.340931 Eh
Sum of electronic and thermal Energies -1018.314597 Eh
Sum of electronic and thermal Enthalpies -1018.313653 Eh
Sum of electronic and thermal Free Energies -1018.399816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4213 1.0394 -0.1964 2.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8604 -136.2627 -150.9494 -7.3689 -0.6144 2.0598

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