GENERAL INFO

Title: 000283865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O3
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: -951.996637296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8772 -2.5390 -0.0365 6.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5711 -115.0676 -127.2259 18.4828 0.4981 0.2033

JOB |

Energies

Energy Value Units
SCF Done: -951.996639518 Eh
Zero-point correction 0.265814 Eh
Thermal correction to Energy 0.284777 Eh
Thermal correction to Enthalpy 0.285721 Eh
Thermal correction to Gibbs Free Energy 0.214242 Eh
Sum of electronic and zero-point Energies -951.730825 Eh
Sum of electronic and thermal Energies -951.711862 Eh
Sum of electronic and thermal Enthalpies -951.710918 Eh
Sum of electronic and thermal Free Energies -951.782397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8964 2.4941 0.0198 6.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0469 -115.4577 -127.2294 -18.7280 0.1342 0.0778

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