GENERAL INFO

Title: 000130444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 2 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: -1676.09783889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1144 1.4406 -6.5185 6.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7723 -151.9247 -168.5937 3.5154 19.6710 -4.0637

JOB |

Energies

Energy Value Units
SCF Done: -1676.09782933 Eh
Zero-point correction 0.296118 Eh
Thermal correction to Energy 0.320233 Eh
Thermal correction to Enthalpy 0.321177 Eh
Thermal correction to Gibbs Free Energy 0.241014 Eh
Sum of electronic and zero-point Energies -1675.801712 Eh
Sum of electronic and thermal Energies -1675.777597 Eh
Sum of electronic and thermal Enthalpies -1675.776653 Eh
Sum of electronic and thermal Free Energies -1675.856816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9324 -6.1789 -1.9750 6.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3854 -158.5710 -158.9785 -15.4214 -13.9038 -7.5624

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