GENERAL INFO

Title: 000290999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O4
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: -1234.54672299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7425 3.9343 -0.3166 6.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7402 -173.6125 -149.8009 -25.1585 3.5303 -0.4125

JOB |

Energies

Energy Value Units
SCF Done: -1234.54681988 Eh
Zero-point correction 0.307575 Eh
Thermal correction to Energy 0.330888 Eh
Thermal correction to Enthalpy 0.331832 Eh
Thermal correction to Gibbs Free Energy 0.250199 Eh
Sum of electronic and zero-point Energies -1234.239245 Eh
Sum of electronic and thermal Energies -1234.215932 Eh
Sum of electronic and thermal Enthalpies -1234.214988 Eh
Sum of electronic and thermal Free Energies -1234.296621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7295 -3.9600 0.1197 6.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0830 -172.1449 -150.2368 -25.7220 -0.1798 3.4623

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