GENERAL INFO

Title: 000171126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108117
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: -1676.07433419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6959 3.4374 -1.4814 6.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0273 -159.7085 -154.3728 -16.0315 -1.0188 1.1194

JOB |

Energies

Energy Value Units
SCF Done: -1676.07429535 Eh
Zero-point correction 0.297571 Eh
Thermal correction to Energy 0.321979 Eh
Thermal correction to Enthalpy 0.322923 Eh
Thermal correction to Gibbs Free Energy 0.236475 Eh
Sum of electronic and zero-point Energies -1675.776725 Eh
Sum of electronic and thermal Energies -1675.752317 Eh
Sum of electronic and thermal Enthalpies -1675.751372 Eh
Sum of electronic and thermal Free Energies -1675.837820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7217 3.6570 -0.6296 6.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9339 -159.1949 -153.8292 -14.7880 -4.7042 0.1349

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