GENERAL INFO

Title: 000244535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3O
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: -979.561642757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8182 1.6734 -0.4497 3.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9620 -128.5279 -144.4275 -8.7317 2.3619 0.7590

JOB |

Energies

Energy Value Units
SCF Done: -979.561639123 Eh
Zero-point correction 0.447859 Eh
Thermal correction to Energy 0.472699 Eh
Thermal correction to Enthalpy 0.473643 Eh
Thermal correction to Gibbs Free Energy 0.390440 Eh
Sum of electronic and zero-point Energies -979.113780 Eh
Sum of electronic and thermal Energies -979.088940 Eh
Sum of electronic and thermal Enthalpies -979.087996 Eh
Sum of electronic and thermal Free Energies -979.171199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7698 1.7586 0.4246 3.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3672 -128.2979 -144.4590 7.6406 2.1323 -0.8590

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