GENERAL INFO

Title: 000279179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClNO5P
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: -1502.03157940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0803 -4.6006 1.9915 7.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4423 -98.5186 -106.7313 -0.3751 5.5033 4.1978

JOB |

Energies

Energy Value Units
SCF Done: -1502.03153774 Eh
Zero-point correction 0.138951 Eh
Thermal correction to Energy 0.154888 Eh
Thermal correction to Enthalpy 0.155832 Eh
Thermal correction to Gibbs Free Energy 0.094549 Eh
Sum of electronic and zero-point Energies -1501.892587 Eh
Sum of electronic and thermal Energies -1501.876650 Eh
Sum of electronic and thermal Enthalpies -1501.875705 Eh
Sum of electronic and thermal Free Energies -1501.936989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5338 6.3736 1.9755 7.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4431 -97.2063 -106.7198 1.5188 -2.8849 -6.0647

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