GENERAL INFO

Title: 000217740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O3
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: -1074.54461627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4087 2.0677 2.5943 3.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3565 -136.5710 -144.9870 -0.8447 20.9395 -2.3288

JOB |

Energies

Energy Value Units
SCF Done: -1074.54464462 Eh
Zero-point correction 0.436942 Eh
Thermal correction to Energy 0.462331 Eh
Thermal correction to Enthalpy 0.463275 Eh
Thermal correction to Gibbs Free Energy 0.378187 Eh
Sum of electronic and zero-point Energies -1074.107703 Eh
Sum of electronic and thermal Energies -1074.082314 Eh
Sum of electronic and thermal Enthalpies -1074.081369 Eh
Sum of electronic and thermal Free Energies -1074.166458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0100 -1.7285 -2.6767 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1681 -136.1284 -148.3712 3.0132 -19.3013 -5.3181

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