GENERAL INFO

Title: 000232728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138902
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: -1178.23113972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 4.0784 0.0083 4.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1406 -140.6748 -150.4782 0.0180 -10.2679 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -1178.23117662 Eh
Zero-point correction 0.272172 Eh
Thermal correction to Energy 0.293588 Eh
Thermal correction to Enthalpy 0.294532 Eh
Thermal correction to Gibbs Free Energy 0.216536 Eh
Sum of electronic and zero-point Energies -1177.959004 Eh
Sum of electronic and thermal Energies -1177.937589 Eh
Sum of electronic and thermal Enthalpies -1177.936645 Eh
Sum of electronic and thermal Free Energies -1178.014641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.0786 -0.0008 4.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1583 -141.0063 -152.4684 -0.0078 -4.1583 -0.0050

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