GENERAL INFO

Title: 000279954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175081
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: -1255.49045754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7905 4.6755 -0.5743 8.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6124 -159.7867 -159.0415 -19.8968 -0.7458 6.3644

JOB |

Energies

Energy Value Units
SCF Done: -1255.49051522 Eh
Zero-point correction 0.306896 Eh
Thermal correction to Energy 0.328988 Eh
Thermal correction to Enthalpy 0.329933 Eh
Thermal correction to Gibbs Free Energy 0.253958 Eh
Sum of electronic and zero-point Energies -1255.183619 Eh
Sum of electronic and thermal Energies -1255.161527 Eh
Sum of electronic and thermal Enthalpies -1255.160583 Eh
Sum of electronic and thermal Free Energies -1255.236557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0025 5.5041 1.4069 8.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2334 -169.0282 -157.1378 -19.0788 -8.1570 1.7651

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