GENERAL INFO

Title: 000121479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92478
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: -1170.34470202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4374 2.8043 0.3597 3.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4941 -115.3484 -98.5496 11.2185 2.0482 0.0482

JOB |

Energies

Energy Value Units
SCF Done: -1170.34470575 Eh
Zero-point correction 0.285659 Eh
Thermal correction to Energy 0.303290 Eh
Thermal correction to Enthalpy 0.304234 Eh
Thermal correction to Gibbs Free Energy 0.237934 Eh
Sum of electronic and zero-point Energies -1170.059046 Eh
Sum of electronic and thermal Energies -1170.041415 Eh
Sum of electronic and thermal Enthalpies -1170.040471 Eh
Sum of electronic and thermal Free Energies -1170.106772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7169 2.5471 -0.2491 3.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3805 -117.9030 -98.6426 -12.9522 2.2726 0.0292

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