GENERAL INFO

Title: 000249624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21Cl2N2O2P
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: -1951.92851647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7655 -0.9023 -1.7884 6.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5127 -142.0775 -134.8243 6.5690 2.9056 -16.6001

JOB |

Energies

Energy Value Units
SCF Done: -1951.92835489 Eh
Zero-point correction 0.320068 Eh
Thermal correction to Energy 0.340388 Eh
Thermal correction to Enthalpy 0.341332 Eh
Thermal correction to Gibbs Free Energy 0.265520 Eh
Sum of electronic and zero-point Energies -1951.608287 Eh
Sum of electronic and thermal Energies -1951.587967 Eh
Sum of electronic and thermal Enthalpies -1951.587022 Eh
Sum of electronic and thermal Free Energies -1951.662835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0476 0.3367 0.7512 6.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7062 -146.8594 -126.8037 -11.4117 -2.0394 -11.3956

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