GENERAL INFO

Title: 000209800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 2 N 1 O 5 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: -2389.63355105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4417 -4.7205 -2.0389 5.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2789 -179.2208 -186.8255 1.7724 4.7569 18.4435

JOB |

Energies

Energy Value Units
SCF Done: -2389.63349413 Eh
Zero-point correction 0.372976 Eh
Thermal correction to Energy 0.402428 Eh
Thermal correction to Enthalpy 0.403372 Eh
Thermal correction to Gibbs Free Energy 0.305316 Eh
Sum of electronic and zero-point Energies -2389.260518 Eh
Sum of electronic and thermal Energies -2389.231067 Eh
Sum of electronic and thermal Enthalpies -2389.230122 Eh
Sum of electronic and thermal Free Energies -2389.328178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8610 0.4878 -1.6683 5.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4390 -181.0410 -183.4803 6.8478 -18.1741 7.6941

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