GENERAL INFO

Title: 000266600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO4
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: -1317.08488310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 0.2771 0.1036 0.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0474 -126.0878 -113.9008 -14.5036 -1.3773 -3.8109

JOB |

Energies

Energy Value Units
SCF Done: -1317.08491692 Eh
Zero-point correction 0.224777 Eh
Thermal correction to Energy 0.243705 Eh
Thermal correction to Enthalpy 0.244649 Eh
Thermal correction to Gibbs Free Energy 0.176473 Eh
Sum of electronic and zero-point Energies -1316.860139 Eh
Sum of electronic and thermal Energies -1316.841212 Eh
Sum of electronic and thermal Enthalpies -1316.840268 Eh
Sum of electronic and thermal Free Energies -1316.908444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6202 -0.1877 -0.1188 0.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6140 -121.0616 -114.6810 18.1167 4.0061 -4.1994

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