GENERAL INFO

Title: 000242050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN2O2P
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: -1448.40340257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5953 -0.4757 2.4424 3.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4451 -97.9858 -109.6727 4.7276 3.5593 0.9401

JOB |

Energies

Energy Value Units
SCF Done: -1448.40350221 Eh
Zero-point correction 0.205712 Eh
Thermal correction to Energy 0.222236 Eh
Thermal correction to Enthalpy 0.223180 Eh
Thermal correction to Gibbs Free Energy 0.159114 Eh
Sum of electronic and zero-point Energies -1448.197790 Eh
Sum of electronic and thermal Energies -1448.181266 Eh
Sum of electronic and thermal Enthalpies -1448.180322 Eh
Sum of electronic and thermal Free Energies -1448.244389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6055 -0.3803 -2.4490 3.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7010 -96.7594 -108.8216 -3.1058 -3.7229 -0.7284

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