GENERAL INFO

Title: 000121033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 O 2
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: -1186.44091761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 -0.5400 -2.6167 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4728 -111.1015 -110.5618 -4.4759 -17.2558 -4.8900

JOB |

Energies

Energy Value Units
SCF Done: -1186.44082930 Eh
Zero-point correction 0.274305 Eh
Thermal correction to Energy 0.292634 Eh
Thermal correction to Enthalpy 0.293578 Eh
Thermal correction to Gibbs Free Energy 0.223793 Eh
Sum of electronic and zero-point Energies -1186.166525 Eh
Sum of electronic and thermal Energies -1186.148195 Eh
Sum of electronic and thermal Enthalpies -1186.147251 Eh
Sum of electronic and thermal Free Energies -1186.217036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7462 -2.7413 0.3099 2.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7451 -108.1974 -110.1781 -16.7574 3.7673 4.0180

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