GENERAL INFO

Title: 000035120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 5 O 1
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: -1157.92184293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4740 1.9497 -0.1008 2.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6737 -148.8596 -157.2168 -0.5741 -0.0382 -0.4183

JOB |

Energies

Energy Value Units
SCF Done: -1157.92185770 Eh
Zero-point correction 0.338744 Eh
Thermal correction to Energy 0.359656 Eh
Thermal correction to Enthalpy 0.360600 Eh
Thermal correction to Gibbs Free Energy 0.285869 Eh
Sum of electronic and zero-point Energies -1157.583113 Eh
Sum of electronic and thermal Energies -1157.562202 Eh
Sum of electronic and thermal Enthalpies -1157.561258 Eh
Sum of electronic and thermal Free Energies -1157.635989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4390 1.9604 0.0185 2.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7051 -148.9370 -157.2368 0.9419 0.0148 0.0972

Report data Creative Commons License
This HTML file Creative Commons License