GENERAL INFO

Title: 000107628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 3
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: -1068.52452741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3866 6.5125 -1.6383 6.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0586 -148.1734 -132.8579 12.4796 -3.5896 1.2870

JOB |

Energies

Energy Value Units
SCF Done: -1068.52452822 Eh
Zero-point correction 0.327490 Eh
Thermal correction to Energy 0.348380 Eh
Thermal correction to Enthalpy 0.349324 Eh
Thermal correction to Gibbs Free Energy 0.277838 Eh
Sum of electronic and zero-point Energies -1068.197038 Eh
Sum of electronic and thermal Energies -1068.176149 Eh
Sum of electronic and thermal Enthalpies -1068.175204 Eh
Sum of electronic and thermal Free Energies -1068.246690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2070 -6.4828 1.7828 6.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7508 -146.5274 -133.2369 -13.2215 3.5224 1.9516

Report data Creative Commons License
This HTML file Creative Commons License