GENERAL INFO

Title: 000284877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179593
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: -952.048571679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0869 0.8340 0.6748 3.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4881 -126.5833 -117.0718 22.9808 7.4214 8.0081

JOB |

Energies

Energy Value Units
SCF Done: -952.048547352 Eh
Zero-point correction 0.266013 Eh
Thermal correction to Energy 0.285151 Eh
Thermal correction to Enthalpy 0.286096 Eh
Thermal correction to Gibbs Free Energy 0.215279 Eh
Sum of electronic and zero-point Energies -951.782534 Eh
Sum of electronic and thermal Energies -951.763396 Eh
Sum of electronic and thermal Enthalpies -951.762452 Eh
Sum of electronic and thermal Free Energies -951.833268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0672 -1.1255 0.0732 3.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7373 -113.8045 -129.2583 22.8085 8.0911 -6.7627

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