GENERAL INFO

Title: 000214300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O2
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: -1185.24236329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1850 4.9910 0.2173 4.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0005 -101.8785 -106.9968 0.7607 -7.5008 4.0766

JOB |

Energies

Energy Value Units
SCF Done: -1185.24236125 Eh
Zero-point correction 0.252085 Eh
Thermal correction to Energy 0.270156 Eh
Thermal correction to Enthalpy 0.271100 Eh
Thermal correction to Gibbs Free Energy 0.203184 Eh
Sum of electronic and zero-point Energies -1184.990276 Eh
Sum of electronic and thermal Energies -1184.972205 Eh
Sum of electronic and thermal Enthalpies -1184.971261 Eh
Sum of electronic and thermal Free Energies -1185.039177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5131 4.8084 1.2691 4.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6465 -98.6865 -107.9220 -0.3538 -7.4598 -1.9438

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