GENERAL INFO

Title: 000210170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 Cl 2 N 3 O 1 P 1
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: -1816.70276919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0897 -1.1580 -3.2578 4.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4729 -107.7974 -133.5705 3.4683 4.2873 -11.9091

JOB |

Energies

Energy Value Units
SCF Done: -1816.70268612 Eh
Zero-point correction 0.288401 Eh
Thermal correction to Energy 0.309106 Eh
Thermal correction to Enthalpy 0.310051 Eh
Thermal correction to Gibbs Free Energy 0.234125 Eh
Sum of electronic and zero-point Energies -1816.414285 Eh
Sum of electronic and thermal Energies -1816.393580 Eh
Sum of electronic and thermal Enthalpies -1816.392635 Eh
Sum of electronic and thermal Free Energies -1816.468561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6595 2.8444 -0.1542 4.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7006 -139.9741 -103.4806 -1.9318 -1.1261 -3.9434

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