GENERAL INFO

Title: 000107704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -760.382724058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8733 -2.0313 -0.0014 4.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4363 -89.1369 -101.7092 5.5004 -0.0012 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -760.382733669 Eh
Zero-point correction 0.202952 Eh
Thermal correction to Energy 0.216547 Eh
Thermal correction to Enthalpy 0.217491 Eh
Thermal correction to Gibbs Free Energy 0.161990 Eh
Sum of electronic and zero-point Energies -760.179782 Eh
Sum of electronic and thermal Energies -760.166187 Eh
Sum of electronic and thermal Enthalpies -760.165242 Eh
Sum of electronic and thermal Free Energies -760.220744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8988 1.9820 0.0014 4.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2272 -89.3110 -101.7093 -5.6122 0.0000 0.0081

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