GENERAL INFO

Title: 000170781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 3 O 9 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: -2378.31245037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6822 -1.3757 2.2277 9.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7289 -233.9249 -207.0099 0.3390 -44.6646 -10.3444

JOB |

Energies

Energy Value Units
SCF Done: -2378.31243911 Eh
Zero-point correction 0.417990 Eh
Thermal correction to Energy 0.449496 Eh
Thermal correction to Enthalpy 0.450440 Eh
Thermal correction to Gibbs Free Energy 0.349884 Eh
Sum of electronic and zero-point Energies -2377.894450 Eh
Sum of electronic and thermal Energies -2377.862943 Eh
Sum of electronic and thermal Enthalpies -2377.861999 Eh
Sum of electronic and thermal Free Energies -2377.962556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7908 -1.5381 -1.6129 9.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0669 -232.6019 -204.4154 -5.3365 -43.9090 12.2772

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