GENERAL INFO

Title: 000282595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClN2O5
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: -1636.56759824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9160 -0.3673 1.2056 9.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5771 -154.4971 -169.1427 19.1881 7.9736 7.9842

JOB |

Energies

Energy Value Units
SCF Done: -1636.56765386 Eh
Zero-point correction 0.253166 Eh
Thermal correction to Energy 0.275516 Eh
Thermal correction to Enthalpy 0.276460 Eh
Thermal correction to Gibbs Free Energy 0.199168 Eh
Sum of electronic and zero-point Energies -1636.314488 Eh
Sum of electronic and thermal Energies -1636.292138 Eh
Sum of electronic and thermal Enthalpies -1636.291193 Eh
Sum of electronic and thermal Free Energies -1636.368485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9680 0.6459 -0.3784 9.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0156 -164.2743 -160.1421 -12.9576 -17.8504 10.0794

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