GENERAL INFO

Title: 000096105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 Cl 2 N 3 O 1 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: -1776.25290153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7406 1.7222 -1.9509 5.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8574 -119.6039 -112.3614 -1.5271 -2.2510 19.4778

JOB |

Energies

Energy Value Units
SCF Done: -1776.25285112 Eh
Zero-point correction 0.241398 Eh
Thermal correction to Energy 0.258457 Eh
Thermal correction to Enthalpy 0.259401 Eh
Thermal correction to Gibbs Free Energy 0.193607 Eh
Sum of electronic and zero-point Energies -1776.011454 Eh
Sum of electronic and thermal Energies -1775.994394 Eh
Sum of electronic and thermal Enthalpies -1775.993450 Eh
Sum of electronic and thermal Free Energies -1776.059244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2865 -0.0128 1.1400 5.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7805 -128.0364 -98.0030 11.8642 1.8384 -8.6264

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