GENERAL INFO

Title: 000279225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClOP
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: -1262.77214831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8787 -1.0903 -4.1722 4.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7818 -94.2821 -94.2715 3.6546 -5.8917 -5.9282

JOB |

Energies

Energy Value Units
SCF Done: -1262.77212903 Eh
Zero-point correction 0.171973 Eh
Thermal correction to Energy 0.184444 Eh
Thermal correction to Enthalpy 0.185389 Eh
Thermal correction to Gibbs Free Energy 0.131169 Eh
Sum of electronic and zero-point Energies -1262.600156 Eh
Sum of electronic and thermal Energies -1262.587685 Eh
Sum of electronic and thermal Enthalpies -1262.586740 Eh
Sum of electronic and thermal Free Energies -1262.640960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9848 -3.7043 2.7265 4.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8819 -100.0982 -88.5378 -4.8414 -4.7358 2.9619

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