GENERAL INFO

Title: 000178632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 2 O 3 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: -1718.73012767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3483 -0.2987 -4.5159 4.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0988 -138.2228 -154.0086 6.8331 -8.8024 5.4224

JOB |

Energies

Energy Value Units
SCF Done: -1718.73007230 Eh
Zero-point correction 0.332548 Eh
Thermal correction to Energy 0.355057 Eh
Thermal correction to Enthalpy 0.356001 Eh
Thermal correction to Gibbs Free Energy 0.275711 Eh
Sum of electronic and zero-point Energies -1718.397525 Eh
Sum of electronic and thermal Energies -1718.375015 Eh
Sum of electronic and thermal Enthalpies -1718.374071 Eh
Sum of electronic and thermal Free Energies -1718.454361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5708 0.3500 -4.4410 4.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8564 -130.2841 -155.3370 11.1901 -9.2934 2.9911

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