GENERAL INFO

Title: 000184575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112580
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: -1023.49496327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8135 3.9769 0.0004 4.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7479 -111.6413 -126.2760 14.5920 0.0016 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1023.49496117 Eh
Zero-point correction 0.205927 Eh
Thermal correction to Energy 0.221831 Eh
Thermal correction to Enthalpy 0.222775 Eh
Thermal correction to Gibbs Free Energy 0.161656 Eh
Sum of electronic and zero-point Energies -1023.289034 Eh
Sum of electronic and thermal Energies -1023.273130 Eh
Sum of electronic and thermal Enthalpies -1023.272186 Eh
Sum of electronic and thermal Free Energies -1023.333305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7971 3.9844 0.0004 4.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8012 -111.1986 -126.2760 14.4530 0.0018 -0.0015

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