GENERAL INFO

Title: 000146439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 7 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: -1343.87750562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6343 0.8655 -1.4286 3.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3188 -161.6353 -172.3995 47.1978 7.1423 3.9021

JOB |

Energies

Energy Value Units
SCF Done: -1343.87750028 Eh
Zero-point correction 0.391846 Eh
Thermal correction to Energy 0.417201 Eh
Thermal correction to Enthalpy 0.418145 Eh
Thermal correction to Gibbs Free Energy 0.333075 Eh
Sum of electronic and zero-point Energies -1343.485654 Eh
Sum of electronic and thermal Energies -1343.460299 Eh
Sum of electronic and thermal Enthalpies -1343.459355 Eh
Sum of electronic and thermal Free Energies -1343.544426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6290 -0.7084 -1.5214 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0912 -161.5825 -173.4036 47.5702 -1.4615 -2.6094

Report data Creative Commons License
This HTML file Creative Commons License