GENERAL INFO

Title: 000206406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClN2O3
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: -1338.88433978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7944 -0.7171 -2.2395 2.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6109 -127.9286 -123.8236 -5.6356 -12.6545 1.1933

JOB |

Energies

Energy Value Units
SCF Done: -1338.88428706 Eh
Zero-point correction 0.315388 Eh
Thermal correction to Energy 0.334182 Eh
Thermal correction to Enthalpy 0.335126 Eh
Thermal correction to Gibbs Free Energy 0.264984 Eh
Sum of electronic and zero-point Energies -1338.568899 Eh
Sum of electronic and thermal Energies -1338.550105 Eh
Sum of electronic and thermal Enthalpies -1338.549161 Eh
Sum of electronic and thermal Free Energies -1338.619303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9929 -2.0777 0.9271 2.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1217 -122.7262 -127.1329 -9.7127 5.2671 -2.3794

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