GENERAL INFO

Title: 000053149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 4 O 5 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: -2790.45389481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4705 -2.1609 0.8595 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5618 -121.6555 -128.8678 -7.8575 -5.5688 -1.2210

JOB |

Energies

Energy Value Units
SCF Done: -2790.45393045 Eh
Zero-point correction 0.154673 Eh
Thermal correction to Energy 0.175599 Eh
Thermal correction to Enthalpy 0.176543 Eh
Thermal correction to Gibbs Free Energy 0.101269 Eh
Sum of electronic and zero-point Energies -2790.299257 Eh
Sum of electronic and thermal Energies -2790.278331 Eh
Sum of electronic and thermal Enthalpies -2790.277387 Eh
Sum of electronic and thermal Free Energies -2790.352661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0166 1.8356 0.3630 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8463 -121.1125 -126.0198 -9.8741 -0.4636 -2.6028

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