GENERAL INFO

Title: 000184574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112581
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: -1023.49134551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4688 -0.9980 -0.0023 1.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4182 -105.3784 -126.2949 7.3874 0.0091 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1023.49134166 Eh
Zero-point correction 0.205690 Eh
Thermal correction to Energy 0.221664 Eh
Thermal correction to Enthalpy 0.222608 Eh
Thermal correction to Gibbs Free Energy 0.160909 Eh
Sum of electronic and zero-point Energies -1023.285652 Eh
Sum of electronic and thermal Energies -1023.269678 Eh
Sum of electronic and thermal Enthalpies -1023.268734 Eh
Sum of electronic and thermal Free Energies -1023.330433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4747 -0.9952 0.0023 1.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4931 -105.3034 -126.2949 -6.8800 0.0091 -0.0015

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