GENERAL INFO

Title: 000001641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 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: -1431.52991969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6267 0.1217 -1.9712 4.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7650 -98.9751 -103.2894 7.2063 -4.6359 -8.7332

JOB |

Energies

Energy Value Units
SCF Done: -1431.52980506 Eh
Zero-point correction 0.211814 Eh
Thermal correction to Energy 0.228523 Eh
Thermal correction to Enthalpy 0.229467 Eh
Thermal correction to Gibbs Free Energy 0.166915 Eh
Sum of electronic and zero-point Energies -1431.317991 Eh
Sum of electronic and thermal Energies -1431.301282 Eh
Sum of electronic and thermal Enthalpies -1431.300338 Eh
Sum of electronic and thermal Free Energies -1431.362890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5014 0.9740 1.9606 4.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0390 -96.3120 -107.2953 -8.9154 -2.9380 6.2363

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