GENERAL INFO

Title: 000246359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O4
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: -1179.36899359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5780 5.2683 -0.6193 5.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3006 -150.2187 -152.8579 -14.7345 -0.6859 -3.8567

JOB |

Energies

Energy Value Units
SCF Done: -1179.36896894 Eh
Zero-point correction 0.294579 Eh
Thermal correction to Energy 0.315236 Eh
Thermal correction to Enthalpy 0.316180 Eh
Thermal correction to Gibbs Free Energy 0.244362 Eh
Sum of electronic and zero-point Energies -1179.074390 Eh
Sum of electronic and thermal Energies -1179.053733 Eh
Sum of electronic and thermal Enthalpies -1179.052789 Eh
Sum of electronic and thermal Free Energies -1179.124607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1419 4.8590 -0.5258 5.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3630 -138.7823 -152.9715 -20.3783 -2.5183 -2.9394

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