GENERAL INFO

Title: 000027270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18641
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: -1186.44977881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3188 1.5576 -3.4377 3.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6747 -105.3340 -111.9105 -5.7298 -9.4473 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1186.44981947 Eh
Zero-point correction 0.273642 Eh
Thermal correction to Energy 0.291915 Eh
Thermal correction to Enthalpy 0.292859 Eh
Thermal correction to Gibbs Free Energy 0.226197 Eh
Sum of electronic and zero-point Energies -1186.176177 Eh
Sum of electronic and thermal Energies -1186.157905 Eh
Sum of electronic and thermal Enthalpies -1186.156960 Eh
Sum of electronic and thermal Free Energies -1186.223622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0671 1.4324 -3.5057 3.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5964 -103.5956 -112.3109 -5.4214 -9.3120 0.1736

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