GENERAL INFO

Title: 000265430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClN2O2P
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: -1680.43155030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9567 -4.2269 -0.0760 4.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2354 -147.5982 -135.4534 -5.9426 10.2207 -4.1307

JOB |

Energies

Energy Value Units
SCF Done: -1680.43154638 Eh
Zero-point correction 0.312590 Eh
Thermal correction to Energy 0.333159 Eh
Thermal correction to Enthalpy 0.334103 Eh
Thermal correction to Gibbs Free Energy 0.260986 Eh
Sum of electronic and zero-point Energies -1680.118956 Eh
Sum of electronic and thermal Energies -1680.098387 Eh
Sum of electronic and thermal Enthalpies -1680.097443 Eh
Sum of electronic and thermal Free Energies -1680.170560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9875 -2.7519 3.1998 4.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0574 -138.6873 -145.4161 12.2784 1.9748 5.7975

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