GENERAL INFO

Title: 000044837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 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: -722.285667350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9082 -0.5223 -1.9201 2.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7719 -100.7777 -90.0257 3.8385 -4.9398 -4.8433

JOB |

Energies

Energy Value Units
SCF Done: -722.285639533 Eh
Zero-point correction 0.195680 Eh
Thermal correction to Energy 0.208168 Eh
Thermal correction to Enthalpy 0.209112 Eh
Thermal correction to Gibbs Free Energy 0.154268 Eh
Sum of electronic and zero-point Energies -722.089959 Eh
Sum of electronic and thermal Energies -722.077471 Eh
Sum of electronic and thermal Enthalpies -722.076527 Eh
Sum of electronic and thermal Free Energies -722.131371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9515 0.1309 1.9433 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1263 -97.8011 -92.6153 -4.9508 3.8457 -7.0341

Report data Creative Commons License
This HTML file Creative Commons License