GENERAL INFO

Title: 000184572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112583
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: -1023.49028218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8676 5.0589 -0.0025 7.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5777 -125.3699 -126.3289 16.1507 -0.0140 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1023.49030491 Eh
Zero-point correction 0.205728 Eh
Thermal correction to Energy 0.220797 Eh
Thermal correction to Enthalpy 0.221741 Eh
Thermal correction to Gibbs Free Energy 0.163005 Eh
Sum of electronic and zero-point Energies -1023.284577 Eh
Sum of electronic and thermal Energies -1023.269508 Eh
Sum of electronic and thermal Enthalpies -1023.268564 Eh
Sum of electronic and thermal Free Energies -1023.327300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4610 5.4956 0.0025 7.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4395 -122.3283 -126.3285 -15.0733 -0.0133 0.0017

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