GENERAL INFO

Title: 000040385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 2
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: -892.993323880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8110 -0.4001 2.2993 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4235 -107.7518 -117.6566 6.4467 -3.6498 -4.6977

JOB |

Energies

Energy Value Units
SCF Done: -892.993322092 Eh
Zero-point correction 0.254245 Eh
Thermal correction to Energy 0.270420 Eh
Thermal correction to Enthalpy 0.271364 Eh
Thermal correction to Gibbs Free Energy 0.208536 Eh
Sum of electronic and zero-point Energies -892.739077 Eh
Sum of electronic and thermal Energies -892.722902 Eh
Sum of electronic and thermal Enthalpies -892.721958 Eh
Sum of electronic and thermal Free Energies -892.784786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8888 1.1513 1.9581 2.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8613 -105.6730 -119.5395 7.3313 1.6181 0.4823

Report data Creative Commons License
This HTML file Creative Commons License