GENERAL INFO

Title: 000285020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179461
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: -952.001975896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0977 4.5507 -0.0643 10.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9396 -112.5948 -127.0765 20.8529 -0.0466 -0.2778

JOB |

Energies

Energy Value Units
SCF Done: -952.001975803 Eh
Zero-point correction 0.265787 Eh
Thermal correction to Energy 0.283920 Eh
Thermal correction to Enthalpy 0.284864 Eh
Thermal correction to Gibbs Free Energy 0.216646 Eh
Sum of electronic and zero-point Energies -951.736189 Eh
Sum of electronic and thermal Energies -951.718056 Eh
Sum of electronic and thermal Enthalpies -951.717112 Eh
Sum of electronic and thermal Free Energies -951.785330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1060 4.5346 0.0007 10.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8408 -112.6346 -127.0790 20.7354 -0.0019 -0.0045

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