GENERAL INFO

Title: 000256846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20Cl2N3OP
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: -1854.76103506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1154 3.3095 2.9960 5.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3891 -124.0078 -128.4164 -3.7288 -4.8717 -2.1116

JOB |

Energies

Energy Value Units
SCF Done: -1854.76100472 Eh
Zero-point correction 0.296989 Eh
Thermal correction to Energy 0.316563 Eh
Thermal correction to Enthalpy 0.317508 Eh
Thermal correction to Gibbs Free Energy 0.246028 Eh
Sum of electronic and zero-point Energies -1854.464016 Eh
Sum of electronic and thermal Energies -1854.444441 Eh
Sum of electronic and thermal Enthalpies -1854.443497 Eh
Sum of electronic and thermal Free Energies -1854.514976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9302 -4.1434 -2.9562 5.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0657 -121.6220 -127.2782 4.6385 5.8527 -0.5805

Report data Creative Commons License
This HTML file Creative Commons License