GENERAL INFO

Title: 000149237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 3 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: -1233.47585762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0021 -5.7563 -2.0636 6.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2597 -152.6204 -142.6890 -12.3470 -8.6107 -0.6454

JOB |

Energies

Energy Value Units
SCF Done: -1233.47586756 Eh
Zero-point correction 0.288625 Eh
Thermal correction to Energy 0.309355 Eh
Thermal correction to Enthalpy 0.310299 Eh
Thermal correction to Gibbs Free Energy 0.237933 Eh
Sum of electronic and zero-point Energies -1233.187243 Eh
Sum of electronic and thermal Energies -1233.166512 Eh
Sum of electronic and thermal Enthalpies -1233.165568 Eh
Sum of electronic and thermal Free Energies -1233.237934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1389 5.7193 2.0291 6.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0020 -151.3155 -142.6054 11.2589 8.6529 -0.1223

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