GENERAL INFO

Title: 000147950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -859.405321937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2378 -0.2507 0.1222 4.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4028 -96.6739 -125.2124 -6.4245 1.2002 -0.8430

JOB |

Energies

Energy Value Units
SCF Done: -859.405316873 Eh
Zero-point correction 0.318752 Eh
Thermal correction to Energy 0.338158 Eh
Thermal correction to Enthalpy 0.339102 Eh
Thermal correction to Gibbs Free Energy 0.268741 Eh
Sum of electronic and zero-point Energies -859.086565 Eh
Sum of electronic and thermal Energies -859.067159 Eh
Sum of electronic and thermal Enthalpies -859.066215 Eh
Sum of electronic and thermal Free Energies -859.136576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2425 0.1942 0.0056 4.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5418 -96.8204 -125.2714 -6.4943 0.0670 0.0898

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