GENERAL INFO

Title: 000252175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N8O
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: -1322.57398093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3611 -1.7090 -2.9076 6.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9170 -165.3760 -166.1137 -5.5067 6.5005 9.8376

JOB |

Energies

Energy Value Units
SCF Done: -1322.57389668 Eh
Zero-point correction 0.363944 Eh
Thermal correction to Energy 0.389047 Eh
Thermal correction to Enthalpy 0.389991 Eh
Thermal correction to Gibbs Free Energy 0.306802 Eh
Sum of electronic and zero-point Energies -1322.209953 Eh
Sum of electronic and thermal Energies -1322.184849 Eh
Sum of electronic and thermal Enthalpies -1322.183905 Eh
Sum of electronic and thermal Free Energies -1322.267095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5485 2.7066 1.4145 6.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8424 -157.0478 -174.7811 1.6512 -6.6276 5.7264

Report data Creative Commons License
This HTML file Creative Commons License