GENERAL INFO

Title: 000149165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 7 N 1 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: -968.280206159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9482 4.7478 -0.0020 5.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1454 -117.3831 -118.9176 24.1034 0.0062 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -968.280205905 Eh
Zero-point correction 0.189891 Eh
Thermal correction to Energy 0.203887 Eh
Thermal correction to Enthalpy 0.204831 Eh
Thermal correction to Gibbs Free Energy 0.148762 Eh
Sum of electronic and zero-point Energies -968.090315 Eh
Sum of electronic and thermal Energies -968.076319 Eh
Sum of electronic and thermal Enthalpies -968.075375 Eh
Sum of electronic and thermal Free Energies -968.131444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9514 -4.7465 -0.0020 5.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8547 -117.3093 -118.9176 24.4552 -0.0063 -0.0131

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