GENERAL INFO

Title: 000051032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1048.71344625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7321 4.1938 0.4161 4.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6866 -127.0033 -142.7573 9.7484 0.3138 -0.9004

JOB |

Energies

Energy Value Units
SCF Done: -1048.71343948 Eh
Zero-point correction 0.339195 Eh
Thermal correction to Energy 0.361484 Eh
Thermal correction to Enthalpy 0.362428 Eh
Thermal correction to Gibbs Free Energy 0.286456 Eh
Sum of electronic and zero-point Energies -1048.374245 Eh
Sum of electronic and thermal Energies -1048.351956 Eh
Sum of electronic and thermal Enthalpies -1048.351012 Eh
Sum of electronic and thermal Free Energies -1048.426983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8898 4.1370 -0.2680 4.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7274 -127.8499 -142.5506 -8.6103 1.2416 0.8096

Report data Creative Commons License
This HTML file Creative Commons License