GENERAL INFO

Title: 000245645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28Cl2N3O4P
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: -2427.48139044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6272 6.5176 -1.0398 6.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0029 -219.5138 -174.2763 23.3935 -10.5674 0.2203

JOB |

Energies

Energy Value Units
SCF Done: -2427.48124733 Eh
Zero-point correction 0.449863 Eh
Thermal correction to Energy 0.479114 Eh
Thermal correction to Enthalpy 0.480058 Eh
Thermal correction to Gibbs Free Energy 0.383955 Eh
Sum of electronic and zero-point Energies -2427.031384 Eh
Sum of electronic and thermal Energies -2427.002133 Eh
Sum of electronic and thermal Enthalpies -2427.001189 Eh
Sum of electronic and thermal Free Energies -2427.097292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5346 6.5421 -0.9317 6.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0403 -206.6383 -173.6611 29.5480 -9.4735 -2.8437

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