GENERAL INFO

Title: 000274280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O4
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: -1103.25214924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4849 -5.8826 -0.4328 6.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7842 -128.8697 -143.0192 -10.9265 -0.8391 1.0869

JOB |

Energies

Energy Value Units
SCF Done: -1103.25212325 Eh
Zero-point correction 0.282170 Eh
Thermal correction to Energy 0.302709 Eh
Thermal correction to Enthalpy 0.303653 Eh
Thermal correction to Gibbs Free Energy 0.230482 Eh
Sum of electronic and zero-point Energies -1102.969954 Eh
Sum of electronic and thermal Energies -1102.949414 Eh
Sum of electronic and thermal Enthalpies -1102.948470 Eh
Sum of electronic and thermal Free Energies -1103.021642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9164 3.4524 -0.1445 6.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1912 -118.0712 -142.8941 -7.2304 -0.0046 -2.4795

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