GENERAL INFO

Title: 000194510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 1 N 4 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: -2315.87632467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4370 5.1586 0.7829 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1405 -190.5167 -187.0523 -7.9249 -21.1176 -1.0479

JOB |

Energies

Energy Value Units
SCF Done: -2315.87625654 Eh
Zero-point correction 0.347868 Eh
Thermal correction to Energy 0.378631 Eh
Thermal correction to Enthalpy 0.379575 Eh
Thermal correction to Gibbs Free Energy 0.282470 Eh
Sum of electronic and zero-point Energies -2315.528389 Eh
Sum of electronic and thermal Energies -2315.497625 Eh
Sum of electronic and thermal Enthalpies -2315.496681 Eh
Sum of electronic and thermal Free Energies -2315.593786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9152 4.6425 -1.4811 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7703 -206.2270 -186.8296 -27.7251 -14.3073 -2.7335

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