GENERAL INFO

Title: 000191432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 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: -2134.65869994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2001 -0.5615 2.6025 3.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7543 -193.4816 -180.6946 22.0018 -2.8755 2.3672

JOB |

Energies

Energy Value Units
SCF Done: -2134.65850651 Eh
Zero-point correction 0.384118 Eh
Thermal correction to Energy 0.414311 Eh
Thermal correction to Enthalpy 0.415255 Eh
Thermal correction to Gibbs Free Energy 0.317935 Eh
Sum of electronic and zero-point Energies -2134.274388 Eh
Sum of electronic and thermal Energies -2134.244195 Eh
Sum of electronic and thermal Enthalpies -2134.243251 Eh
Sum of electronic and thermal Free Energies -2134.340572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5026 0.1144 2.3784 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7633 -188.7026 -179.1214 21.1921 3.0219 0.1111

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