GENERAL INFO

Title: 000178638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1797.24262947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2639 -0.0052 -4.2984 4.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1237 -152.5983 -170.4809 6.6545 -4.5947 4.6415

JOB |

Energies

Energy Value Units
SCF Done: -1797.24261929 Eh
Zero-point correction 0.390017 Eh
Thermal correction to Energy 0.414104 Eh
Thermal correction to Enthalpy 0.415049 Eh
Thermal correction to Gibbs Free Energy 0.331968 Eh
Sum of electronic and zero-point Energies -1796.852603 Eh
Sum of electronic and thermal Energies -1796.828515 Eh
Sum of electronic and thermal Enthalpies -1796.827571 Eh
Sum of electronic and thermal Free Energies -1796.910651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3825 0.7382 -4.1973 4.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7025 -145.7446 -169.7427 11.2392 -4.7210 5.2883

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