GENERAL INFO

Title: 000079727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 2 O 1 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: -1449.50629229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8408 -2.9986 -3.4210 4.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1837 -111.5831 -124.3315 5.5714 -7.4006 -5.3929

JOB |

Energies

Energy Value Units
SCF Done: -1449.50625289 Eh
Zero-point correction 0.217443 Eh
Thermal correction to Energy 0.233528 Eh
Thermal correction to Enthalpy 0.234472 Eh
Thermal correction to Gibbs Free Energy 0.171059 Eh
Sum of electronic and zero-point Energies -1449.288810 Eh
Sum of electronic and thermal Energies -1449.272725 Eh
Sum of electronic and thermal Enthalpies -1449.271780 Eh
Sum of electronic and thermal Free Energies -1449.335194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 -2.9672 -3.4152 4.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1312 -119.1481 -114.2252 7.0726 -3.7237 -4.3403

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