GENERAL INFO

Title: 000184576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112579
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: -1023.48922165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7940 -6.0617 -0.0016 10.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7385 -125.3716 -126.3668 2.9394 -0.1504 -0.1497

JOB |

Energies

Energy Value Units
SCF Done: -1023.48916081 Eh
Zero-point correction 0.205594 Eh
Thermal correction to Energy 0.221609 Eh
Thermal correction to Enthalpy 0.222553 Eh
Thermal correction to Gibbs Free Energy 0.159174 Eh
Sum of electronic and zero-point Energies -1023.283567 Eh
Sum of electronic and thermal Energies -1023.267552 Eh
Sum of electronic and thermal Enthalpies -1023.266608 Eh
Sum of electronic and thermal Free Energies -1023.329987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2970 -6.7259 0.0001 10.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8399 -124.9842 -126.3651 -2.5096 -0.1580 0.1414

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