GENERAL INFO

Title: 000240710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O
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: -609.046374284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3207 3.3805 0.1304 4.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7164 -74.1094 -85.4683 -13.7126 -0.8807 -0.2233

JOB |

Energies

Energy Value Units
SCF Done: -609.046369096 Eh
Zero-point correction 0.185192 Eh
Thermal correction to Energy 0.196765 Eh
Thermal correction to Enthalpy 0.197709 Eh
Thermal correction to Gibbs Free Energy 0.146647 Eh
Sum of electronic and zero-point Energies -608.861177 Eh
Sum of electronic and thermal Energies -608.849604 Eh
Sum of electronic and thermal Enthalpies -608.848660 Eh
Sum of electronic and thermal Free Energies -608.899722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2768 3.3967 0.3310 4.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8430 -74.3888 -85.6353 -13.3769 -1.2749 -0.8159

Report data Creative Commons License
This HTML file Creative Commons License