GENERAL INFO

Title: 000053916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35058
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: -1111.29701344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0601 -2.0301 -2.0762 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4158 -100.7667 -101.5135 5.5500 -2.6347 -0.1878

JOB |

Energies

Energy Value Units
SCF Done: -1111.29700429 Eh
Zero-point correction 0.268021 Eh
Thermal correction to Energy 0.285831 Eh
Thermal correction to Enthalpy 0.286775 Eh
Thermal correction to Gibbs Free Energy 0.220721 Eh
Sum of electronic and zero-point Energies -1111.028984 Eh
Sum of electronic and thermal Energies -1111.011174 Eh
Sum of electronic and thermal Enthalpies -1111.010229 Eh
Sum of electronic and thermal Free Energies -1111.076283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8306 2.7849 -1.5770 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1639 -100.2233 -101.1419 1.8372 6.4827 0.4435

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