GENERAL INFO

Title: 000208380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 2
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: -1052.30743829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8022 1.3792 -0.3046 4.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9341 -137.1423 -146.4710 3.1354 8.8217 3.8622

JOB |

Energies

Energy Value Units
SCF Done: -1052.30743052 Eh
Zero-point correction 0.409197 Eh
Thermal correction to Energy 0.432205 Eh
Thermal correction to Enthalpy 0.433149 Eh
Thermal correction to Gibbs Free Energy 0.354295 Eh
Sum of electronic and zero-point Energies -1051.898234 Eh
Sum of electronic and thermal Energies -1051.875225 Eh
Sum of electronic and thermal Enthalpies -1051.874281 Eh
Sum of electronic and thermal Free Energies -1051.953136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7871 -1.4126 -0.3355 4.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8387 -137.1499 -146.2629 2.7823 -8.8723 -3.8780

Report data Creative Commons License
This HTML file Creative Commons License