GENERAL INFO

Title: 000251752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl2N2O2P
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: -1835.31381158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8983 -0.9776 -1.8042 4.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2266 -115.8929 -122.2952 5.6622 3.6434 -15.7096

JOB |

Energies

Energy Value Units
SCF Done: -1835.31370754 Eh
Zero-point correction 0.252780 Eh
Thermal correction to Energy 0.271516 Eh
Thermal correction to Enthalpy 0.272461 Eh
Thermal correction to Gibbs Free Energy 0.202778 Eh
Sum of electronic and zero-point Energies -1835.060928 Eh
Sum of electronic and thermal Energies -1835.042191 Eh
Sum of electronic and thermal Enthalpies -1835.041247 Eh
Sum of electronic and thermal Free Energies -1835.110929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3985 0.2469 -0.0416 4.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2986 -127.4149 -111.3890 -6.0016 -1.1746 -14.4541

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