GENERAL INFO

Title: 000100344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -684.272407882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2325 0.5548 -0.0036 3.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5601 -69.9977 -90.7328 2.8706 -0.0122 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -684.272413397 Eh
Zero-point correction 0.189922 Eh
Thermal correction to Energy 0.202356 Eh
Thermal correction to Enthalpy 0.203300 Eh
Thermal correction to Gibbs Free Energy 0.150204 Eh
Sum of electronic and zero-point Energies -684.082491 Eh
Sum of electronic and thermal Energies -684.070057 Eh
Sum of electronic and thermal Enthalpies -684.069113 Eh
Sum of electronic and thermal Free Energies -684.122210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2395 -0.5129 0.0023 3.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9546 -69.9119 -90.7328 -2.5033 0.0108 -0.0011

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