GENERAL INFO

Title: 000055413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 1
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: -977.161144890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5890 -0.2510 -0.1327 2.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0817 -119.9236 -147.0514 -12.0110 1.0973 -0.6505

JOB |

Energies

Energy Value Units
SCF Done: -977.161167834 Eh
Zero-point correction 0.406479 Eh
Thermal correction to Energy 0.428384 Eh
Thermal correction to Enthalpy 0.429328 Eh
Thermal correction to Gibbs Free Energy 0.352648 Eh
Sum of electronic and zero-point Energies -976.754689 Eh
Sum of electronic and thermal Energies -976.732784 Eh
Sum of electronic and thermal Enthalpies -976.731840 Eh
Sum of electronic and thermal Free Energies -976.808520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5860 -0.2591 -0.1709 2.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1692 -120.1416 -146.9949 -12.1603 0.4926 1.1499

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