GENERAL INFO

Title: 000103959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 N 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: -1469.36036161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1642 2.3736 -2.0708 3.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4645 -122.8174 -106.7927 -0.4712 2.8454 -6.5640

JOB |

Energies

Energy Value Units
SCF Done: -1469.36026630 Eh
Zero-point correction 0.204307 Eh
Thermal correction to Energy 0.220411 Eh
Thermal correction to Enthalpy 0.221356 Eh
Thermal correction to Gibbs Free Energy 0.157027 Eh
Sum of electronic and zero-point Energies -1469.155959 Eh
Sum of electronic and thermal Energies -1469.139855 Eh
Sum of electronic and thermal Enthalpies -1469.138911 Eh
Sum of electronic and thermal Free Energies -1469.203240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 -2.7265 -1.5856 3.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1938 -104.8154 -125.2913 1.8284 -0.1944 0.2565

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