GENERAL INFO

Title: 000170603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 7 O 1 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: -1647.28187561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4820 -4.3765 3.1313 5.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3136 -136.8222 -122.0555 34.8229 -6.6679 -1.9329

JOB |

Energies

Energy Value Units
SCF Done: -1647.28184241 Eh
Zero-point correction 0.238649 Eh
Thermal correction to Energy 0.258599 Eh
Thermal correction to Enthalpy 0.259543 Eh
Thermal correction to Gibbs Free Energy 0.188384 Eh
Sum of electronic and zero-point Energies -1647.043193 Eh
Sum of electronic and thermal Energies -1647.023243 Eh
Sum of electronic and thermal Enthalpies -1647.022299 Eh
Sum of electronic and thermal Free Energies -1647.093458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4275 -5.1786 1.4799 5.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9232 -133.3997 -124.0285 36.7635 4.3694 -4.1695

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