GENERAL INFO

Title: 000196490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 3 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: -1307.42281040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4917 -2.2102 -5.3054 5.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4301 -140.8571 -177.3323 11.4983 2.4263 -2.9038

JOB |

Energies

Energy Value Units
SCF Done: -1307.42282898 Eh
Zero-point correction 0.268309 Eh
Thermal correction to Energy 0.290450 Eh
Thermal correction to Enthalpy 0.291394 Eh
Thermal correction to Gibbs Free Energy 0.216712 Eh
Sum of electronic and zero-point Energies -1307.154520 Eh
Sum of electronic and thermal Energies -1307.132379 Eh
Sum of electronic and thermal Enthalpies -1307.131435 Eh
Sum of electronic and thermal Free Energies -1307.206117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0597 1.6735 -5.3113 5.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2844 -137.2809 -176.4863 8.1678 -4.0686 0.0316

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