GENERAL INFO

Title: 000297956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188798
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: -1017.65138087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2723 -1.5620 -1.3554 3.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4607 -145.2207 -145.7277 -12.7399 -6.7589 -2.2858

JOB |

Energies

Energy Value Units
SCF Done: -1017.65130020 Eh
Zero-point correction 0.459057 Eh
Thermal correction to Energy 0.481028 Eh
Thermal correction to Enthalpy 0.481972 Eh
Thermal correction to Gibbs Free Energy 0.407385 Eh
Sum of electronic and zero-point Energies -1017.192243 Eh
Sum of electronic and thermal Energies -1017.170272 Eh
Sum of electronic and thermal Enthalpies -1017.169328 Eh
Sum of electronic and thermal Free Energies -1017.243915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1061 1.7541 -1.3894 3.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5789 -147.1267 -145.6343 -10.4937 5.9329 2.7671

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