GENERAL INFO

Title: 000247374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO3
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: -1205.06566110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5085 2.0704 -0.4519 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6541 -103.1484 -114.2818 -2.1523 -3.9570 -0.3094

JOB |

Energies

Energy Value Units
SCF Done: -1205.06565586 Eh
Zero-point correction 0.241085 Eh
Thermal correction to Energy 0.256322 Eh
Thermal correction to Enthalpy 0.257266 Eh
Thermal correction to Gibbs Free Energy 0.197337 Eh
Sum of electronic and zero-point Energies -1204.824571 Eh
Sum of electronic and thermal Energies -1204.809334 Eh
Sum of electronic and thermal Enthalpies -1204.808390 Eh
Sum of electronic and thermal Free Energies -1204.868319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 -1.4097 1.6479 2.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8944 -108.1366 -110.0392 -0.3002 0.1773 -5.8535

Report data Creative Commons License
This HTML file Creative Commons License