GENERAL INFO

Title: 000083633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 4
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: -988.052321024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4148 0.3927 0.0249 0.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9962 -130.0198 -125.6726 21.5661 1.0943 0.3683

JOB |

Energies

Energy Value Units
SCF Done: -988.052270548 Eh
Zero-point correction 0.244755 Eh
Thermal correction to Energy 0.261217 Eh
Thermal correction to Enthalpy 0.262161 Eh
Thermal correction to Gibbs Free Energy 0.202143 Eh
Sum of electronic and zero-point Energies -987.807515 Eh
Sum of electronic and thermal Energies -987.791054 Eh
Sum of electronic and thermal Enthalpies -987.790110 Eh
Sum of electronic and thermal Free Energies -987.850127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4526 -0.3487 0.0114 0.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1251 -133.9043 -125.6988 16.3532 0.0256 -0.0238

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