GENERAL INFO

Title: 000170574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 O 2 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: -1222.59379851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0580 -2.7177 -0.4031 4.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6733 -76.7685 -83.7442 -11.2911 3.3633 0.5275

JOB |

Energies

Energy Value Units
SCF Done: -1222.59371725 Eh
Zero-point correction 0.136167 Eh
Thermal correction to Energy 0.148124 Eh
Thermal correction to Enthalpy 0.149068 Eh
Thermal correction to Gibbs Free Energy 0.096352 Eh
Sum of electronic and zero-point Energies -1222.457550 Eh
Sum of electronic and thermal Energies -1222.445593 Eh
Sum of electronic and thermal Enthalpies -1222.444649 Eh
Sum of electronic and thermal Free Energies -1222.497366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7360 -2.6238 -1.5915 4.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1532 -78.6025 -84.8299 6.5388 5.9296 1.3497

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