GENERAL INFO

Title: 000162281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 7 O 6
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: -1988.00575844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5227 1.5161 0.1081 8.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7012 -183.6653 -197.8805 -0.9739 17.3397 -1.5628

JOB |

Energies

Energy Value Units
SCF Done: -1988.00568971 Eh
Zero-point correction 0.335514 Eh
Thermal correction to Energy 0.366643 Eh
Thermal correction to Enthalpy 0.367588 Eh
Thermal correction to Gibbs Free Energy 0.268851 Eh
Sum of electronic and zero-point Energies -1987.670175 Eh
Sum of electronic and thermal Energies -1987.639046 Eh
Sum of electronic and thermal Enthalpies -1987.638102 Eh
Sum of electronic and thermal Free Energies -1987.736838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5049 -1.3151 0.9443 8.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2702 -188.1358 -194.0536 -12.7793 -14.3827 -6.9712

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