GENERAL INFO

Title: 000092304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 4 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: -3020.97231125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.3884 1.5953 1.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5129 -176.6125 -154.5408 -0.0074 0.0028 1.7577

JOB |

Energies

Energy Value Units
SCF Done: -3020.97229574 Eh
Zero-point correction 0.220456 Eh
Thermal correction to Energy 0.244651 Eh
Thermal correction to Enthalpy 0.245595 Eh
Thermal correction to Gibbs Free Energy 0.161745 Eh
Sum of electronic and zero-point Energies -3020.751840 Eh
Sum of electronic and thermal Energies -3020.727645 Eh
Sum of electronic and thermal Enthalpies -3020.726700 Eh
Sum of electronic and thermal Free Energies -3020.810551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 1.3257 0.9684 1.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5132 -156.7065 -174.8694 0.0023 0.0083 6.3184

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