GENERAL INFO

Title: 000248972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N3OP
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: -2158.04572689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5651 1.7810 -0.4212 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7841 -158.3621 -172.0686 -5.5611 5.7836 24.5045

JOB |

Energies

Energy Value Units
SCF Done: -2158.04573591 Eh
Zero-point correction 0.321990 Eh
Thermal correction to Energy 0.344864 Eh
Thermal correction to Enthalpy 0.345808 Eh
Thermal correction to Gibbs Free Energy 0.266673 Eh
Sum of electronic and zero-point Energies -2157.723746 Eh
Sum of electronic and thermal Energies -2157.700872 Eh
Sum of electronic and thermal Enthalpies -2157.699928 Eh
Sum of electronic and thermal Free Energies -2157.779063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7421 0.6586 1.4059 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0961 -182.2535 -146.6469 -8.3555 -1.1952 -17.3873

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