GENERAL INFO

Title: 000249043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13Cl5NO2P
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: -3120.15876048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3372 1.9248 -0.6577 2.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6260 -152.2132 -139.3919 -5.1252 4.9033 -15.1855

JOB |

Energies

Energy Value Units
SCF Done: -3120.15868638 Eh
Zero-point correction 0.202586 Eh
Thermal correction to Energy 0.223869 Eh
Thermal correction to Enthalpy 0.224813 Eh
Thermal correction to Gibbs Free Energy 0.146663 Eh
Sum of electronic and zero-point Energies -3119.956101 Eh
Sum of electronic and thermal Energies -3119.934818 Eh
Sum of electronic and thermal Enthalpies -3119.933873 Eh
Sum of electronic and thermal Free Energies -3120.012023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7891 1.6976 1.5558 2.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6633 -161.0113 -128.9042 5.0857 6.0669 3.6455

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