GENERAL INFO

Title: 000238894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClNO3P
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: -1470.77371434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6959 -0.9631 -2.8390 3.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6937 -106.9022 -117.4947 -6.9460 5.7579 1.2010

JOB |

Energies

Energy Value Units
SCF Done: -1470.77367352 Eh
Zero-point correction 0.239336 Eh
Thermal correction to Energy 0.257791 Eh
Thermal correction to Enthalpy 0.258735 Eh
Thermal correction to Gibbs Free Energy 0.189675 Eh
Sum of electronic and zero-point Energies -1470.534338 Eh
Sum of electronic and thermal Energies -1470.515883 Eh
Sum of electronic and thermal Enthalpies -1470.514939 Eh
Sum of electronic and thermal Free Energies -1470.583998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4596 1.1004 2.8379 3.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6920 -110.9908 -112.2102 11.0660 1.6294 -5.7400

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