GENERAL INFO

Title: 000258571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15Cl2N2O2P
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: -1758.07060636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4254 -0.0983 -3.5022 4.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3001 -118.2173 -94.5634 -3.3126 -1.3333 7.3478

JOB |

Energies

Energy Value Units
SCF Done: -1758.07057877 Eh
Zero-point correction 0.220453 Eh
Thermal correction to Energy 0.238180 Eh
Thermal correction to Enthalpy 0.239124 Eh
Thermal correction to Gibbs Free Energy 0.171075 Eh
Sum of electronic and zero-point Energies -1757.850126 Eh
Sum of electronic and thermal Energies -1757.832399 Eh
Sum of electronic and thermal Enthalpies -1757.831455 Eh
Sum of electronic and thermal Free Energies -1757.899504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2190 -1.7817 3.1734 4.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7342 -108.2732 -96.6316 9.3533 2.7074 -8.3808

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