GENERAL INFO

Title: 000170435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 2 O 7 P 1
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: -2396.41676969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5796 -7.2704 -1.3975 7.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7334 -186.4170 -161.0628 4.9183 -3.1292 0.0717

JOB |

Energies

Energy Value Units
SCF Done: -2396.41676457 Eh
Zero-point correction 0.211106 Eh
Thermal correction to Energy 0.234200 Eh
Thermal correction to Enthalpy 0.235144 Eh
Thermal correction to Gibbs Free Energy 0.152862 Eh
Sum of electronic and zero-point Energies -2396.205659 Eh
Sum of electronic and thermal Energies -2396.182565 Eh
Sum of electronic and thermal Enthalpies -2396.181621 Eh
Sum of electronic and thermal Free Energies -2396.263902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4329 -7.4681 1.1711 7.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4615 -191.8394 -160.8615 -1.3279 1.2864 0.4729

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