GENERAL INFO

Title: 000055655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36981
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: -722.315128949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0079 -9.4956 0.5555 9.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8107 -100.7958 -94.3080 -13.5943 1.2892 -0.1741

JOB |

Energies

Energy Value Units
SCF Done: -722.315173682 Eh
Zero-point correction 0.197062 Eh
Thermal correction to Energy 0.209705 Eh
Thermal correction to Enthalpy 0.210649 Eh
Thermal correction to Gibbs Free Energy 0.158074 Eh
Sum of electronic and zero-point Energies -722.118112 Eh
Sum of electronic and thermal Energies -722.105469 Eh
Sum of electronic and thermal Enthalpies -722.104525 Eh
Sum of electronic and thermal Free Energies -722.157099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1269 -9.4768 -0.6384 9.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9717 -107.0287 -94.3281 7.5127 1.1315 -0.2560

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