GENERAL INFO

Title: 000185174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8ClNO4
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: -1390.76750057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7640 -0.6308 0.0015 1.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9415 -129.0361 -129.6802 -35.1935 1.1466 -1.4486

JOB |

Energies

Energy Value Units
SCF Done: -1390.76748995 Eh
Zero-point correction 0.195191 Eh
Thermal correction to Energy 0.211982 Eh
Thermal correction to Enthalpy 0.212926 Eh
Thermal correction to Gibbs Free Energy 0.148226 Eh
Sum of electronic and zero-point Energies -1390.572299 Eh
Sum of electronic and thermal Energies -1390.555508 Eh
Sum of electronic and thermal Enthalpies -1390.554564 Eh
Sum of electronic and thermal Free Energies -1390.619264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7565 -0.6499 -0.0383 1.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8237 -129.8813 -129.6866 35.0557 1.9949 0.8807

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