GENERAL INFO

Title: 000210874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO4
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: -1357.55797195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5284 -0.1750 -1.3476 1.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1463 -126.2027 -121.6338 3.3325 -4.3316 -2.1145

JOB |

Energies

Energy Value Units
SCF Done: -1357.55802090 Eh
Zero-point correction 0.279899 Eh
Thermal correction to Energy 0.298815 Eh
Thermal correction to Enthalpy 0.299759 Eh
Thermal correction to Gibbs Free Energy 0.229994 Eh
Sum of electronic and zero-point Energies -1357.278122 Eh
Sum of electronic and thermal Energies -1357.259206 Eh
Sum of electronic and thermal Enthalpies -1357.258262 Eh
Sum of electronic and thermal Free Energies -1357.328027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4971 -1.2068 0.6504 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2752 -125.4595 -122.3119 1.6463 -4.9058 -2.9106

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