GENERAL INFO

Title: 000232069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139470
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: -1317.13751537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 2.6300 -2.2152 3.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5510 -104.0352 -117.0968 -10.4576 -1.6697 6.5369

JOB |

Energies

Energy Value Units
SCF Done: -1317.13749998 Eh
Zero-point correction 0.227980 Eh
Thermal correction to Energy 0.246175 Eh
Thermal correction to Enthalpy 0.247119 Eh
Thermal correction to Gibbs Free Energy 0.180037 Eh
Sum of electronic and zero-point Energies -1316.909520 Eh
Sum of electronic and thermal Energies -1316.891325 Eh
Sum of electronic and thermal Enthalpies -1316.890381 Eh
Sum of electronic and thermal Free Energies -1316.957463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1001 -2.3058 -2.5482 3.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6131 -103.9050 -118.9620 -11.5339 1.4572 -3.9674

Report data Creative Commons License
This HTML file Creative Commons License