GENERAL INFO

Title: 000150639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 1 N 1 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1618.56499387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4024 3.7900 1.5485 4.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.8258 -214.5039 -154.1512 10.0304 0.7113 -6.9499

JOB |

Energies

Energy Value Units
SCF Done: -1618.56500078 Eh
Zero-point correction 0.231986 Eh
Thermal correction to Energy 0.253477 Eh
Thermal correction to Enthalpy 0.254421 Eh
Thermal correction to Gibbs Free Energy 0.178366 Eh
Sum of electronic and zero-point Energies -1618.333015 Eh
Sum of electronic and thermal Energies -1618.311524 Eh
Sum of electronic and thermal Enthalpies -1618.310580 Eh
Sum of electronic and thermal Free Energies -1618.386634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9555 -4.7557 1.7483 5.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.0075 -218.6712 -154.1100 25.4989 -1.0536 6.7996

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