GENERAL INFO

Title: 000021804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 3 N 1 O 4 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: -2425.40072399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7032 -2.6971 4.0131 5.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8673 -128.5376 -136.4377 0.3681 2.1388 9.6073

JOB |

Energies

Energy Value Units
SCF Done: -2425.40070653 Eh
Zero-point correction 0.194424 Eh
Thermal correction to Energy 0.215677 Eh
Thermal correction to Enthalpy 0.216621 Eh
Thermal correction to Gibbs Free Energy 0.139010 Eh
Sum of electronic and zero-point Energies -2425.206282 Eh
Sum of electronic and thermal Energies -2425.185030 Eh
Sum of electronic and thermal Enthalpies -2425.184086 Eh
Sum of electronic and thermal Free Energies -2425.261696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8108 -2.6426 4.0024 5.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5801 -128.4617 -137.0114 -0.0188 2.9864 9.6055

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