GENERAL INFO

Title: 000262431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168435
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: -1103.36108108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3292 -1.7517 -1.2453 5.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7609 -132.9546 -141.7982 2.1985 0.0483 2.1669

JOB |

Energies

Energy Value Units
SCF Done: -1103.36109035 Eh
Zero-point correction 0.285053 Eh
Thermal correction to Energy 0.305066 Eh
Thermal correction to Enthalpy 0.306011 Eh
Thermal correction to Gibbs Free Energy 0.232950 Eh
Sum of electronic and zero-point Energies -1103.076037 Eh
Sum of electronic and thermal Energies -1103.056024 Eh
Sum of electronic and thermal Enthalpies -1103.055080 Eh
Sum of electronic and thermal Free Energies -1103.128140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2564 2.3035 0.3043 5.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3890 -133.8110 -141.1342 -1.8209 1.2828 -3.3259

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