GENERAL INFO

Title: 000138688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71894
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: -1186.37150259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5449 1.5342 -0.9016 8.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9088 -105.1479 -111.0235 2.9428 4.8084 -0.3702

JOB |

Energies

Energy Value Units
SCF Done: -1186.37149755 Eh
Zero-point correction 0.273759 Eh
Thermal correction to Energy 0.291991 Eh
Thermal correction to Enthalpy 0.292935 Eh
Thermal correction to Gibbs Free Energy 0.225567 Eh
Sum of electronic and zero-point Energies -1186.097739 Eh
Sum of electronic and thermal Energies -1186.079507 Eh
Sum of electronic and thermal Enthalpies -1186.078563 Eh
Sum of electronic and thermal Free Energies -1186.145930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6158 1.1840 -0.7362 8.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8399 -105.0351 -110.0068 -2.1953 5.1679 1.6258

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