GENERAL INFO

Title: 000269810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO3
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: -1243.22853045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4250 0.5593 1.1884 1.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4159 -103.8989 -121.7823 4.4241 -2.5411 4.2604

JOB |

Energies

Energy Value Units
SCF Done: -1243.22851554 Eh
Zero-point correction 0.246626 Eh
Thermal correction to Energy 0.263802 Eh
Thermal correction to Enthalpy 0.264746 Eh
Thermal correction to Gibbs Free Energy 0.200899 Eh
Sum of electronic and zero-point Energies -1242.981890 Eh
Sum of electronic and thermal Energies -1242.964713 Eh
Sum of electronic and thermal Enthalpies -1242.963769 Eh
Sum of electronic and thermal Free Energies -1243.027617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5386 0.4065 -1.2039 1.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5865 -108.0167 -119.5204 -5.9227 -1.3365 -8.3046

Report data Creative Commons License
This HTML file Creative Commons License