GENERAL INFO

Title: 000254352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24Cl6N3OP
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: -4153.69801739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 1.2565 -4.5026 4.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.9241 -243.1610 -235.8843 11.6171 -20.3508 -2.9405

JOB |

Energies

Energy Value Units
SCF Done: -4153.69803537 Eh
Zero-point correction 0.417093 Eh
Thermal correction to Energy 0.451170 Eh
Thermal correction to Enthalpy 0.452115 Eh
Thermal correction to Gibbs Free Energy 0.342167 Eh
Sum of electronic and zero-point Energies -4153.280943 Eh
Sum of electronic and thermal Energies -4153.246865 Eh
Sum of electronic and thermal Enthalpies -4153.245921 Eh
Sum of electronic and thermal Free Energies -4153.355869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4460 -3.9204 2.5107 4.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8621 -232.1898 -243.7773 -12.9109 6.8745 -3.5475

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