GENERAL INFO

Title: 000262677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O6
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: -1330.99556144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9920 3.5530 1.1424 6.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7435 -166.5862 -166.0101 12.8059 2.2162 -9.6548

JOB |

Energies

Energy Value Units
SCF Done: -1330.99552858 Eh
Zero-point correction 0.326684 Eh
Thermal correction to Energy 0.349913 Eh
Thermal correction to Enthalpy 0.350857 Eh
Thermal correction to Gibbs Free Energy 0.270460 Eh
Sum of electronic and zero-point Energies -1330.668845 Eh
Sum of electronic and thermal Energies -1330.645616 Eh
Sum of electronic and thermal Enthalpies -1330.644672 Eh
Sum of electronic and thermal Free Energies -1330.725069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1100 -3.4843 0.7648 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2480 -166.5127 -166.4697 11.8001 -0.1060 10.7754

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