GENERAL INFO

Title: 000297145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N2O4
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: -1178.09510321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 7.7283 0.0003 7.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0837 -157.6219 -153.1804 -0.0008 9.7930 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1178.09516048 Eh
Zero-point correction 0.272317 Eh
Thermal correction to Energy 0.292321 Eh
Thermal correction to Enthalpy 0.293266 Eh
Thermal correction to Gibbs Free Energy 0.222361 Eh
Sum of electronic and zero-point Energies -1177.822843 Eh
Sum of electronic and thermal Energies -1177.802839 Eh
Sum of electronic and thermal Enthalpies -1177.801895 Eh
Sum of electronic and thermal Free Energies -1177.872800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 7.7282 -0.0068 7.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9143 -156.6263 -154.3463 0.0033 7.3942 -0.0016

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