GENERAL INFO

Title: 000250456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14Cl2N3OP
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: -1736.95884626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9892 -3.1232 1.3640 3.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5404 -106.6019 -103.2253 6.4020 -10.8270 15.5287

JOB |

Energies

Energy Value Units
SCF Done: -1736.95884108 Eh
Zero-point correction 0.209929 Eh
Thermal correction to Energy 0.226734 Eh
Thermal correction to Enthalpy 0.227679 Eh
Thermal correction to Gibbs Free Energy 0.162408 Eh
Sum of electronic and zero-point Energies -1736.748912 Eh
Sum of electronic and thermal Energies -1736.732107 Eh
Sum of electronic and thermal Enthalpies -1736.731162 Eh
Sum of electronic and thermal Free Energies -1736.796433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6945 -1.1370 0.7975 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9140 -114.2459 -88.5810 14.3905 1.8744 0.5447

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