GENERAL INFO

Title: 000291425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181875
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: -1282.37326360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8111 -1.3332 -2.2892 2.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4367 -127.7233 -109.8131 6.0969 -4.6933 -0.2191

JOB |

Energies

Energy Value Units
SCF Done: -1282.37329973 Eh
Zero-point correction 0.272100 Eh
Thermal correction to Energy 0.292529 Eh
Thermal correction to Enthalpy 0.293473 Eh
Thermal correction to Gibbs Free Energy 0.217149 Eh
Sum of electronic and zero-point Energies -1282.101200 Eh
Sum of electronic and thermal Energies -1282.080771 Eh
Sum of electronic and thermal Enthalpies -1282.079827 Eh
Sum of electronic and thermal Free Energies -1282.156151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9065 -0.7355 2.5126 2.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8139 -126.5556 -110.6876 -6.4134 -4.4141 4.2212

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