GENERAL INFO

Title: 000236741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO3
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: -1244.42402985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3428 1.3552 0.6394 3.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8820 -109.4187 -113.7621 -0.8686 -1.3248 1.4162

JOB |

Energies

Energy Value Units
SCF Done: -1244.42401452 Eh
Zero-point correction 0.268305 Eh
Thermal correction to Energy 0.286973 Eh
Thermal correction to Enthalpy 0.287918 Eh
Thermal correction to Gibbs Free Energy 0.217159 Eh
Sum of electronic and zero-point Energies -1244.155709 Eh
Sum of electronic and thermal Energies -1244.137041 Eh
Sum of electronic and thermal Enthalpies -1244.136097 Eh
Sum of electronic and thermal Free Energies -1244.206856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3637 1.4423 -0.1468 3.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8845 -108.3005 -114.2986 1.7559 -0.1191 -0.0908

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