GENERAL INFO

Title: 000209079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1168.01794798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4072 -2.1952 0.8093 2.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5216 -105.9180 -107.5877 3.2886 -2.7664 -3.4575

JOB |

Energies

Energy Value Units
SCF Done: -1168.01794894 Eh
Zero-point correction 0.243847 Eh
Thermal correction to Energy 0.259519 Eh
Thermal correction to Enthalpy 0.260464 Eh
Thermal correction to Gibbs Free Energy 0.197701 Eh
Sum of electronic and zero-point Energies -1167.774102 Eh
Sum of electronic and thermal Energies -1167.758430 Eh
Sum of electronic and thermal Enthalpies -1167.757485 Eh
Sum of electronic and thermal Free Energies -1167.820248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3891 -2.3235 -0.2997 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3391 -104.7834 -108.9688 -4.3906 -2.0421 2.8816

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