GENERAL INFO

Title: 000214761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNO3
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: -1245.56412810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 0.1166 -1.1904 1.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9085 -105.2293 -120.1324 3.7699 -5.5528 3.2967

JOB |

Energies

Energy Value Units
SCF Done: -1245.56420384 Eh
Zero-point correction 0.289574 Eh
Thermal correction to Energy 0.309558 Eh
Thermal correction to Enthalpy 0.310502 Eh
Thermal correction to Gibbs Free Energy 0.235616 Eh
Sum of electronic and zero-point Energies -1245.274630 Eh
Sum of electronic and thermal Energies -1245.254646 Eh
Sum of electronic and thermal Enthalpies -1245.253702 Eh
Sum of electronic and thermal Free Energies -1245.328588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5164 -0.2437 -1.0258 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8277 -106.2301 -117.9872 5.1470 5.4488 -4.6141

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