GENERAL INFO

Title: 000053319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 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: -1009.32887466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4430 1.4478 -0.3427 5.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1725 -125.9876 -138.2563 -6.1371 -6.1135 -3.6248

JOB |

Energies

Energy Value Units
SCF Done: -1009.32885526 Eh
Zero-point correction 0.301291 Eh
Thermal correction to Energy 0.319832 Eh
Thermal correction to Enthalpy 0.320777 Eh
Thermal correction to Gibbs Free Energy 0.253967 Eh
Sum of electronic and zero-point Energies -1009.027565 Eh
Sum of electronic and thermal Energies -1009.009023 Eh
Sum of electronic and thermal Enthalpies -1009.008079 Eh
Sum of electronic and thermal Free Energies -1009.074888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5848 0.7870 0.1888 5.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7307 -125.8677 -140.0877 1.9653 -6.0026 -0.3382

Report data Creative Commons License
This HTML file Creative Commons License