GENERAL INFO

Title: 000295426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O4
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: -1448.47106175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5809 -0.8909 -2.6535 4.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0473 -136.7385 -144.8320 1.8726 -5.6479 -1.7369

JOB |

Energies

Energy Value Units
SCF Done: -1448.47109158 Eh
Zero-point correction 0.254959 Eh
Thermal correction to Energy 0.275169 Eh
Thermal correction to Enthalpy 0.276114 Eh
Thermal correction to Gibbs Free Energy 0.202593 Eh
Sum of electronic and zero-point Energies -1448.216132 Eh
Sum of electronic and thermal Energies -1448.195922 Eh
Sum of electronic and thermal Enthalpies -1448.194978 Eh
Sum of electronic and thermal Free Energies -1448.268499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8688 2.3856 -0.0052 4.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9289 -143.0383 -136.8119 -6.2312 -0.0077 -0.0481

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