GENERAL INFO

Title: 000227972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142722
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: -952.110160215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 4.8955 -4.7917 6.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7430 -131.0938 -118.0061 22.1646 -3.6692 3.6384

JOB |

Energies

Energy Value Units
SCF Done: -952.110106182 Eh
Zero-point correction 0.268222 Eh
Thermal correction to Energy 0.286583 Eh
Thermal correction to Enthalpy 0.287527 Eh
Thermal correction to Gibbs Free Energy 0.218319 Eh
Sum of electronic and zero-point Energies -951.841884 Eh
Sum of electronic and thermal Energies -951.823524 Eh
Sum of electronic and thermal Enthalpies -951.822579 Eh
Sum of electronic and thermal Free Energies -951.891787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9953 -6.0315 3.3120 6.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4339 -133.7177 -116.8036 -21.9679 -1.9879 -0.6058

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