GENERAL INFO

Title: 000254606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O
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: -977.202576223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3204 1.2543 1.6841 4.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8649 -137.8289 -140.3632 12.7809 -1.8267 2.3283

JOB |

Energies

Energy Value Units
SCF Done: -977.202482981 Eh
Zero-point correction 0.403406 Eh
Thermal correction to Energy 0.425697 Eh
Thermal correction to Enthalpy 0.426641 Eh
Thermal correction to Gibbs Free Energy 0.349772 Eh
Sum of electronic and zero-point Energies -976.799077 Eh
Sum of electronic and thermal Energies -976.776786 Eh
Sum of electronic and thermal Enthalpies -976.775842 Eh
Sum of electronic and thermal Free Energies -976.852711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2400 -0.9070 -2.0674 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4370 -133.6268 -139.7149 -13.9205 5.6198 -0.6171

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