GENERAL INFO

Title: 000298375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O2
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: -1123.67286577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5086 -2.8709 -4.1582 5.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8223 -142.0677 -167.2317 9.6508 4.1452 -7.7992

JOB |

Energies

Energy Value Units
SCF Done: -1123.67285675 Eh
Zero-point correction 0.331750 Eh
Thermal correction to Energy 0.353532 Eh
Thermal correction to Enthalpy 0.354476 Eh
Thermal correction to Gibbs Free Energy 0.277868 Eh
Sum of electronic and zero-point Energies -1123.341107 Eh
Sum of electronic and thermal Energies -1123.319325 Eh
Sum of electronic and thermal Enthalpies -1123.318381 Eh
Sum of electronic and thermal Free Energies -1123.394989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7993 -4.8087 1.2060 5.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5960 -161.9279 -148.2567 -6.8625 -3.3123 12.6958

Report data Creative Commons License
This HTML file Creative Commons License