GENERAL INFO

Title: 000151677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 O 5
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: -1099.84402994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2153 0.4239 2.7602 2.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2769 -146.3550 -134.6568 20.9646 2.6802 4.3996

JOB |

Energies

Energy Value Units
SCF Done: -1099.84403838 Eh
Zero-point correction 0.228706 Eh
Thermal correction to Energy 0.247958 Eh
Thermal correction to Enthalpy 0.248902 Eh
Thermal correction to Gibbs Free Energy 0.179128 Eh
Sum of electronic and zero-point Energies -1099.615332 Eh
Sum of electronic and thermal Energies -1099.596081 Eh
Sum of electronic and thermal Enthalpies -1099.595136 Eh
Sum of electronic and thermal Free Energies -1099.664911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 0.0019 -2.7974 2.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0673 -145.2924 -133.6823 -22.8751 4.4693 -2.2810

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