GENERAL INFO

Title: 000229947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3
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: -912.759536312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9552 -2.7535 -0.6286 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3151 -104.2361 -116.6131 -9.5295 -4.6797 -0.8418

JOB |

Energies

Energy Value Units
SCF Done: -912.759532157 Eh
Zero-point correction 0.239511 Eh
Thermal correction to Energy 0.256015 Eh
Thermal correction to Enthalpy 0.256959 Eh
Thermal correction to Gibbs Free Energy 0.194707 Eh
Sum of electronic and zero-point Energies -912.520021 Eh
Sum of electronic and thermal Energies -912.503518 Eh
Sum of electronic and thermal Enthalpies -912.502573 Eh
Sum of electronic and thermal Free Energies -912.564825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9697 2.7359 0.6137 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5794 -104.2559 -116.6633 9.7697 4.9064 -0.9061

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