GENERAL INFO

Title: 000039185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26439
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: -1023.50590409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 8.5006 -0.0002 8.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3045 -121.0671 -126.2539 0.0012 0.0123 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1023.50590409 Eh
Zero-point correction 0.206167 Eh
Thermal correction to Energy 0.220191 Eh
Thermal correction to Enthalpy 0.221135 Eh
Thermal correction to Gibbs Free Energy 0.165245 Eh
Sum of electronic and zero-point Energies -1023.299737 Eh
Sum of electronic and thermal Energies -1023.285713 Eh
Sum of electronic and thermal Enthalpies -1023.284769 Eh
Sum of electronic and thermal Free Energies -1023.340659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 8.5006 0.0002 8.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3045 -119.8824 -126.2539 0.0003 0.0123 -0.0015

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