GENERAL INFO

Title: 000234076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O
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: -978.438380463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6769 7.5916 0.0642 7.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2690 -130.3697 -143.4073 -19.5853 -0.2363 0.1633

JOB |

Energies

Energy Value Units
SCF Done: -978.438381285 Eh
Zero-point correction 0.425262 Eh
Thermal correction to Energy 0.450223 Eh
Thermal correction to Enthalpy 0.451167 Eh
Thermal correction to Gibbs Free Energy 0.367198 Eh
Sum of electronic and zero-point Energies -978.013119 Eh
Sum of electronic and thermal Energies -977.988158 Eh
Sum of electronic and thermal Enthalpies -977.987214 Eh
Sum of electronic and thermal Free Energies -978.071183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6722 7.5923 0.0092 7.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6827 -130.6401 -143.4094 22.0753 -0.0252 -0.0568

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