GENERAL INFO

Title: 000266010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14ClN3O4
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: -1693.95552514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4706 -2.0306 -1.1955 2.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7332 -175.1637 -166.9912 19.3735 -14.5556 9.4747

JOB |

Energies

Energy Value Units
SCF Done: -1693.95547776 Eh
Zero-point correction 0.300567 Eh
Thermal correction to Energy 0.323868 Eh
Thermal correction to Enthalpy 0.324812 Eh
Thermal correction to Gibbs Free Energy 0.241912 Eh
Sum of electronic and zero-point Energies -1693.654911 Eh
Sum of electronic and thermal Energies -1693.631610 Eh
Sum of electronic and thermal Enthalpies -1693.630666 Eh
Sum of electronic and thermal Free Energies -1693.713566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2662 1.2804 0.9757 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1787 -161.2055 -170.5076 -11.8516 19.6464 4.4633

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