GENERAL INFO

Title: 000035944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24098
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: -722.238631708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3619 -1.7308 1.2451 5.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6756 -81.6503 -96.1017 -20.4593 1.9222 4.5654

JOB |

Energies

Energy Value Units
SCF Done: -722.238640432 Eh
Zero-point correction 0.195994 Eh
Thermal correction to Energy 0.209295 Eh
Thermal correction to Enthalpy 0.210239 Eh
Thermal correction to Gibbs Free Energy 0.155346 Eh
Sum of electronic and zero-point Energies -722.042646 Eh
Sum of electronic and thermal Energies -722.029345 Eh
Sum of electronic and thermal Enthalpies -722.028401 Eh
Sum of electronic and thermal Free Energies -722.083294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3409 1.8019 -1.2345 5.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8653 -81.9865 -96.1537 20.2856 -2.0056 4.3072

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