GENERAL INFO

Title: 000182166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 O 1
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: -1111.33881955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3003 2.3739 0.5055 4.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5315 -104.6704 -106.6687 -17.8751 -3.4622 0.4749

JOB |

Energies

Energy Value Units
SCF Done: -1111.33887017 Eh
Zero-point correction 0.270029 Eh
Thermal correction to Energy 0.287742 Eh
Thermal correction to Enthalpy 0.288686 Eh
Thermal correction to Gibbs Free Energy 0.223569 Eh
Sum of electronic and zero-point Energies -1111.068841 Eh
Sum of electronic and thermal Energies -1111.051128 Eh
Sum of electronic and thermal Enthalpies -1111.050184 Eh
Sum of electronic and thermal Free Energies -1111.115301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2135 2.5414 0.0485 4.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8811 -104.0023 -106.7751 -18.9066 -0.1186 0.2789

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