GENERAL INFO

Title: 000075654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 O 3 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: -1489.20449039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 3.3563 0.8199 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8679 -120.2684 -106.4912 2.0128 -3.3840 -1.8364

JOB |

Energies

Energy Value Units
SCF Done: -1489.20444074 Eh
Zero-point correction 0.190804 Eh
Thermal correction to Energy 0.206870 Eh
Thermal correction to Enthalpy 0.207815 Eh
Thermal correction to Gibbs Free Energy 0.142840 Eh
Sum of electronic and zero-point Energies -1489.013637 Eh
Sum of electronic and thermal Energies -1488.997570 Eh
Sum of electronic and thermal Enthalpies -1488.996626 Eh
Sum of electronic and thermal Free Energies -1489.061601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3328 -3.3420 -0.8903 3.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3642 -117.9201 -106.9979 -1.4512 1.8952 -1.5985

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