GENERAL INFO

Title: 000233938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O4
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: -1180.71678343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8786 -139.1316 -155.5999 -26.0829 0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1180.71677598 Eh
Zero-point correction 0.319620 Eh
Thermal correction to Energy 0.342307 Eh
Thermal correction to Enthalpy 0.343252 Eh
Thermal correction to Gibbs Free Energy 0.264552 Eh
Sum of electronic and zero-point Energies -1180.397156 Eh
Sum of electronic and thermal Energies -1180.374469 Eh
Sum of electronic and thermal Enthalpies -1180.373524 Eh
Sum of electronic and thermal Free Energies -1180.452224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3632 -139.6478 -155.5999 25.8566 0.0003 0.0007

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