GENERAL INFO

Title: 000283388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3
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: -973.349142743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9601 -5.0278 1.5206 5.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5090 -132.4039 -135.0741 -0.2025 -0.6415 8.3454

JOB |

Energies

Energy Value Units
SCF Done: -973.349124372 Eh
Zero-point correction 0.323438 Eh
Thermal correction to Energy 0.342669 Eh
Thermal correction to Enthalpy 0.343613 Eh
Thermal correction to Gibbs Free Energy 0.271882 Eh
Sum of electronic and zero-point Energies -973.025686 Eh
Sum of electronic and thermal Energies -973.006456 Eh
Sum of electronic and thermal Enthalpies -973.005511 Eh
Sum of electronic and thermal Free Energies -973.077242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4371 4.6063 -1.1638 5.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3186 -133.7504 -133.6832 -0.1769 2.9690 7.6057

Report data Creative Commons License
This HTML file Creative Commons License