GENERAL INFO

Title: 000216632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3O
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: -1017.68088170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4267 2.6265 -0.0089 4.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7618 -133.7687 -143.3249 24.8258 -4.8828 -2.5534

JOB |

Energies

Energy Value Units
SCF Done: -1017.68047090 Eh
Zero-point correction 0.461115 Eh
Thermal correction to Energy 0.482047 Eh
Thermal correction to Enthalpy 0.482991 Eh
Thermal correction to Gibbs Free Energy 0.410620 Eh
Sum of electronic and zero-point Energies -1017.219356 Eh
Sum of electronic and thermal Energies -1017.198424 Eh
Sum of electronic and thermal Enthalpies -1017.197480 Eh
Sum of electronic and thermal Free Energies -1017.269851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2589 -2.6644 0.9571 4.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1634 -137.2345 -143.7077 -23.7918 10.6461 -1.7498

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