GENERAL INFO

Title: 000147885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 3
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: -1028.08445722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8617 1.3055 0.0016 5.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8326 -125.0894 -128.8000 -5.6811 -0.0030 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1028.08445729 Eh
Zero-point correction 0.277377 Eh
Thermal correction to Energy 0.295898 Eh
Thermal correction to Enthalpy 0.296842 Eh
Thermal correction to Gibbs Free Energy 0.230248 Eh
Sum of electronic and zero-point Energies -1027.807080 Eh
Sum of electronic and thermal Energies -1027.788560 Eh
Sum of electronic and thermal Enthalpies -1027.787615 Eh
Sum of electronic and thermal Free Energies -1027.854209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8675 1.2838 -0.0027 5.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7069 -124.9886 -128.8000 5.2709 -0.0132 0.0002

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