GENERAL INFO

Title: 000067133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1185.07517135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7578 1.4200 -0.0867 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9183 -110.9125 -118.2969 -5.5759 -1.3027 -2.4540

JOB |

Energies

Energy Value Units
SCF Done: -1185.07517138 Eh
Zero-point correction 0.238648 Eh
Thermal correction to Energy 0.255378 Eh
Thermal correction to Enthalpy 0.256322 Eh
Thermal correction to Gibbs Free Energy 0.193301 Eh
Sum of electronic and zero-point Energies -1184.836524 Eh
Sum of electronic and thermal Energies -1184.819793 Eh
Sum of electronic and thermal Enthalpies -1184.818849 Eh
Sum of electronic and thermal Free Energies -1184.881870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7463 1.4431 0.0679 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6349 -111.4759 -118.3342 5.8925 -1.1593 2.4456

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