GENERAL INFO

Title: 000207000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O4
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: -1255.45901230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3877 3.5193 -2.0062 5.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3159 -148.4533 -167.3327 -2.6077 -3.4820 7.1512

JOB |

Energies

Energy Value Units
SCF Done: -1255.45903751 Eh
Zero-point correction 0.305168 Eh
Thermal correction to Energy 0.327442 Eh
Thermal correction to Enthalpy 0.328386 Eh
Thermal correction to Gibbs Free Energy 0.251233 Eh
Sum of electronic and zero-point Energies -1255.153869 Eh
Sum of electronic and thermal Energies -1255.131595 Eh
Sum of electronic and thermal Enthalpies -1255.130651 Eh
Sum of electronic and thermal Free Energies -1255.207805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0418 -3.9371 1.9538 5.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8936 -150.0920 -163.6480 -0.6859 9.3926 9.1611

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