GENERAL INFO

Title: 000050496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32846
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: -1048.74810640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 1.6947 0.6080 3.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1789 -129.5759 -143.3471 19.1061 2.4198 3.1602

JOB |

Energies

Energy Value Units
SCF Done: -1048.74812162 Eh
Zero-point correction 0.344413 Eh
Thermal correction to Energy 0.364648 Eh
Thermal correction to Enthalpy 0.365592 Eh
Thermal correction to Gibbs Free Energy 0.294437 Eh
Sum of electronic and zero-point Energies -1048.403709 Eh
Sum of electronic and thermal Energies -1048.383473 Eh
Sum of electronic and thermal Enthalpies -1048.382529 Eh
Sum of electronic and thermal Free Energies -1048.453685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2516 1.6939 0.3827 3.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0104 -128.1010 -143.9151 18.3065 -0.1533 1.3372

Report data Creative Commons License
This HTML file Creative Commons License