GENERAL INFO

Title: 000250453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17Cl2N2O2P
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: -1949.53856487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 -1.5305 -2.3417 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4144 -124.6198 -136.2974 8.0997 -6.8006 -5.7681

JOB |

Energies

Energy Value Units
SCF Done: -1949.53864943 Eh
Zero-point correction 0.272402 Eh
Thermal correction to Energy 0.293050 Eh
Thermal correction to Enthalpy 0.293994 Eh
Thermal correction to Gibbs Free Energy 0.219138 Eh
Sum of electronic and zero-point Energies -1949.266247 Eh
Sum of electronic and thermal Energies -1949.245600 Eh
Sum of electronic and thermal Enthalpies -1949.244656 Eh
Sum of electronic and thermal Free Energies -1949.319511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3122 -2.3271 -1.5240 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0606 -131.7926 -130.3222 4.0643 -11.3583 -6.4853

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