GENERAL INFO

Title: 000035495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 7 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: -1267.56210261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -2.7743 -3.9533 4.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2411 -146.1206 -162.7946 0.0372 -0.0212 4.7783

JOB |

Energies

Energy Value Units
SCF Done: -1267.56210647 Eh
Zero-point correction 0.362993 Eh
Thermal correction to Energy 0.387370 Eh
Thermal correction to Enthalpy 0.388314 Eh
Thermal correction to Gibbs Free Energy 0.303752 Eh
Sum of electronic and zero-point Energies -1267.199114 Eh
Sum of electronic and thermal Energies -1267.174736 Eh
Sum of electronic and thermal Enthalpies -1267.173792 Eh
Sum of electronic and thermal Free Energies -1267.258355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 2.5946 -4.0737 4.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2401 -147.0276 -161.7566 0.0330 0.0154 -5.3401

Report data Creative Commons License
This HTML file Creative Commons License