GENERAL INFO

Title: 000184570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 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: -1023.48597243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2521 -6.4415 -0.0189 7.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1710 -118.4799 -126.5012 7.5025 0.4510 0.1224

JOB |

Energies

Energy Value Units
SCF Done: -1023.48596635 Eh
Zero-point correction 0.205524 Eh
Thermal correction to Energy 0.221578 Eh
Thermal correction to Enthalpy 0.222522 Eh
Thermal correction to Gibbs Free Energy 0.159642 Eh
Sum of electronic and zero-point Energies -1023.280442 Eh
Sum of electronic and thermal Energies -1023.264389 Eh
Sum of electronic and thermal Enthalpies -1023.263445 Eh
Sum of electronic and thermal Free Energies -1023.326324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1628 6.4859 0.0213 7.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2857 -117.3996 -126.5012 -7.4068 -0.4518 0.1357

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