GENERAL INFO

Title: 000245887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12N2O4
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: -1254.41190742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9723 -172.1621 -160.2936 0.0040 0.0078 -12.9696

JOB |

Energies

Energy Value Units
SCF Done: -1254.41190705 Eh
Zero-point correction 0.285193 Eh
Thermal correction to Energy 0.306527 Eh
Thermal correction to Enthalpy 0.307471 Eh
Thermal correction to Gibbs Free Energy 0.233266 Eh
Sum of electronic and zero-point Energies -1254.126714 Eh
Sum of electronic and thermal Energies -1254.105380 Eh
Sum of electronic and thermal Enthalpies -1254.104436 Eh
Sum of electronic and thermal Free Energies -1254.178641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9727 -172.2837 -160.1720 -0.0041 -0.0103 -12.9132

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