GENERAL INFO

Title: 000150403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99972
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: -722.227375413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7444 -3.4912 -0.2758 3.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9750 -99.9511 -89.0514 -7.7873 7.0512 -4.0985

JOB |

Energies

Energy Value Units
SCF Done: -722.227357728 Eh
Zero-point correction 0.195465 Eh
Thermal correction to Energy 0.208935 Eh
Thermal correction to Enthalpy 0.209879 Eh
Thermal correction to Gibbs Free Energy 0.154665 Eh
Sum of electronic and zero-point Energies -722.031893 Eh
Sum of electronic and thermal Energies -722.018423 Eh
Sum of electronic and thermal Enthalpies -722.017479 Eh
Sum of electronic and thermal Free Energies -722.072693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6841 -2.7624 -2.1726 3.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0574 -92.4499 -96.4234 -10.1800 2.1973 -6.9168

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