GENERAL INFO

Title: 000067554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 1 O 6 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: -2154.30457752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5479 -0.6786 1.1542 8.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8738 -124.5107 -146.8723 -6.7523 0.7704 8.3248

JOB |

Energies

Energy Value Units
SCF Done: -2154.30452088 Eh
Zero-point correction 0.219705 Eh
Thermal correction to Energy 0.240418 Eh
Thermal correction to Enthalpy 0.241363 Eh
Thermal correction to Gibbs Free Energy 0.164756 Eh
Sum of electronic and zero-point Energies -2154.084816 Eh
Sum of electronic and thermal Energies -2154.064102 Eh
Sum of electronic and thermal Enthalpies -2154.063158 Eh
Sum of electronic and thermal Free Energies -2154.139765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5247 -0.9633 -1.1085 8.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7690 -121.0301 -149.7084 3.0965 2.1435 3.1680

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