GENERAL INFO

Title: 000206260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClNO3P
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: -1582.56434061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5698 -0.9612 -0.1667 1.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9006 -116.6203 -123.1576 12.1943 9.6180 -1.8068

JOB |

Energies

Energy Value Units
SCF Done: -1582.56429522 Eh
Zero-point correction 0.213137 Eh
Thermal correction to Energy 0.231176 Eh
Thermal correction to Enthalpy 0.232121 Eh
Thermal correction to Gibbs Free Energy 0.164281 Eh
Sum of electronic and zero-point Energies -1582.351158 Eh
Sum of electronic and thermal Energies -1582.333119 Eh
Sum of electronic and thermal Enthalpies -1582.332175 Eh
Sum of electronic and thermal Free Energies -1582.400014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6369 -0.6800 0.5260 1.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8555 -124.3182 -118.6105 15.9563 -1.0124 -3.5621

Report data Creative Commons License
This HTML file Creative Commons License