GENERAL INFO

Title: 000236732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO3
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: -1283.67190055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6822 3.1473 3.1623 4.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8210 -121.0652 -118.9206 1.3867 -2.2216 1.1033

JOB |

Energies

Energy Value Units
SCF Done: -1283.67188887 Eh
Zero-point correction 0.296842 Eh
Thermal correction to Energy 0.316352 Eh
Thermal correction to Enthalpy 0.317296 Eh
Thermal correction to Gibbs Free Energy 0.244475 Eh
Sum of electronic and zero-point Energies -1283.375047 Eh
Sum of electronic and thermal Energies -1283.355537 Eh
Sum of electronic and thermal Enthalpies -1283.354593 Eh
Sum of electronic and thermal Free Energies -1283.427414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6447 -4.4514 -0.4655 4.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5634 -119.9766 -120.7058 -1.1615 2.1734 1.7932

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