GENERAL INFO

Title: 000099343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 Cl 2 N 2 O 3 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: -1872.45551831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0097 -0.6986 -0.9765 2.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5554 -129.0045 -107.6577 -1.0576 -8.8276 -10.6228

JOB |

Energies

Energy Value Units
SCF Done: -1872.45541541 Eh
Zero-point correction 0.251853 Eh
Thermal correction to Energy 0.271575 Eh
Thermal correction to Enthalpy 0.272519 Eh
Thermal correction to Gibbs Free Energy 0.199162 Eh
Sum of electronic and zero-point Energies -1872.203563 Eh
Sum of electronic and thermal Energies -1872.183840 Eh
Sum of electronic and thermal Enthalpies -1872.182896 Eh
Sum of electronic and thermal Free Energies -1872.256253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0525 1.0453 0.4181 2.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8251 -132.8164 -103.7808 5.6919 6.3536 4.7892

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