GENERAL INFO

Title: 000146853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78415
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: -1185.07373779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5915 2.7873 0.3143 3.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2833 -106.7156 -115.8093 13.9632 1.7307 1.6040

JOB |

Energies

Energy Value Units
SCF Done: -1185.07375385 Eh
Zero-point correction 0.237078 Eh
Thermal correction to Energy 0.253314 Eh
Thermal correction to Enthalpy 0.254258 Eh
Thermal correction to Gibbs Free Energy 0.190278 Eh
Sum of electronic and zero-point Energies -1184.836675 Eh
Sum of electronic and thermal Energies -1184.820440 Eh
Sum of electronic and thermal Enthalpies -1184.819496 Eh
Sum of electronic and thermal Free Energies -1184.883476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6614 2.7281 -0.2400 3.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2393 -105.4028 -115.7985 -12.9589 1.5711 -1.7925

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