GENERAL INFO

Title: 000282000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O5
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: -1638.98668470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4763 1.5576 -1.0248 9.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8213 -161.7287 -163.6787 -16.4307 14.7591 -3.4410

JOB |

Energies

Energy Value Units
SCF Done: -1638.98660850 Eh
Zero-point correction 0.300215 Eh
Thermal correction to Energy 0.322722 Eh
Thermal correction to Enthalpy 0.323666 Eh
Thermal correction to Gibbs Free Energy 0.244492 Eh
Sum of electronic and zero-point Energies -1638.686393 Eh
Sum of electronic and thermal Energies -1638.663887 Eh
Sum of electronic and thermal Enthalpies -1638.662943 Eh
Sum of electronic and thermal Free Energies -1638.742117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5331 -1.5442 -0.0764 9.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5045 -160.1098 -166.2521 -25.1869 0.8518 0.1732

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