GENERAL INFO

Title: 000148498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 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: -1170.42029643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9938 5.6127 -0.6194 5.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2723 -118.2073 -99.7815 4.8002 -3.4790 3.8491

JOB |

Energies

Energy Value Units
SCF Done: -1170.42025951 Eh
Zero-point correction 0.285491 Eh
Thermal correction to Energy 0.304124 Eh
Thermal correction to Enthalpy 0.305068 Eh
Thermal correction to Gibbs Free Energy 0.235092 Eh
Sum of electronic and zero-point Energies -1170.134768 Eh
Sum of electronic and thermal Energies -1170.116136 Eh
Sum of electronic and thermal Enthalpies -1170.115192 Eh
Sum of electronic and thermal Free Energies -1170.185167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4262 5.1597 0.6059 5.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3962 -117.8192 -98.7614 -2.2855 -1.7594 0.9444

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