GENERAL INFO

Title: 000242636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.711008922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6176 -1.4671 -0.2409 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9769 -112.4098 -108.5027 -6.2424 -1.3327 -5.1258

JOB |

Energies

Energy Value Units
SCF Done: -837.711019958 Eh
Zero-point correction 0.237054 Eh
Thermal correction to Energy 0.252214 Eh
Thermal correction to Enthalpy 0.253159 Eh
Thermal correction to Gibbs Free Energy 0.193803 Eh
Sum of electronic and zero-point Energies -837.473966 Eh
Sum of electronic and thermal Energies -837.458806 Eh
Sum of electronic and thermal Enthalpies -837.457861 Eh
Sum of electronic and thermal Free Energies -837.517217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6439 1.4134 0.1371 3.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8550 -113.6423 -107.5991 5.6639 0.9078 -4.6454

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