GENERAL INFO

Title: 000288620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO3
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: -1282.41990259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2370 -2.2530 -1.9081 4.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3995 -110.4067 -118.2260 -14.8175 -6.8795 -7.1966

JOB |

Energies

Energy Value Units
SCF Done: -1282.41990300 Eh
Zero-point correction 0.276821 Eh
Thermal correction to Energy 0.294506 Eh
Thermal correction to Enthalpy 0.295450 Eh
Thermal correction to Gibbs Free Energy 0.227503 Eh
Sum of electronic and zero-point Energies -1282.143082 Eh
Sum of electronic and thermal Energies -1282.125397 Eh
Sum of electronic and thermal Enthalpies -1282.124453 Eh
Sum of electronic and thermal Free Energies -1282.192400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3217 -2.4436 -1.4800 4.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0076 -111.1535 -115.7395 -14.4235 -3.6131 -7.0195

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