GENERAL INFO

Title: 000100756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 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: -1198.78337268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7678 -5.7856 1.3879 7.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0822 -175.8901 -138.1675 -4.6215 7.4299 1.8265

JOB |

Energies

Energy Value Units
SCF Done: -1198.78338410 Eh
Zero-point correction 0.331983 Eh
Thermal correction to Energy 0.356229 Eh
Thermal correction to Enthalpy 0.357173 Eh
Thermal correction to Gibbs Free Energy 0.274306 Eh
Sum of electronic and zero-point Energies -1198.451401 Eh
Sum of electronic and thermal Energies -1198.427155 Eh
Sum of electronic and thermal Enthalpies -1198.426211 Eh
Sum of electronic and thermal Free Energies -1198.509079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9008 5.2256 2.6102 7.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3208 -173.0095 -141.2000 -2.7052 -8.4055 -10.3946

Report data Creative Commons License
This HTML file Creative Commons License