GENERAL INFO

Title: 000113277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 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: -1946.44555549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6290 7.0258 0.8276 7.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1572 -127.2646 -122.3914 -14.3170 -4.5211 -0.3672

JOB |

Energies

Energy Value Units
SCF Done: -1946.44557359 Eh
Zero-point correction 0.151446 Eh
Thermal correction to Energy 0.168194 Eh
Thermal correction to Enthalpy 0.169138 Eh
Thermal correction to Gibbs Free Energy 0.104234 Eh
Sum of electronic and zero-point Energies -1946.294128 Eh
Sum of electronic and thermal Energies -1946.277380 Eh
Sum of electronic and thermal Enthalpies -1946.276435 Eh
Sum of electronic and thermal Free Energies -1946.341339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3737 -7.1461 -0.5106 7.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6025 -126.3170 -122.2561 -20.8631 0.7922 -1.3378

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