GENERAL INFO

Title: 000037353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1206.08682944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9509 7.3608 1.2460 8.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3412 -125.7028 -112.3936 8.0177 4.0211 -3.0247

JOB |

Energies

Energy Value Units
SCF Done: -1206.08685678 Eh
Zero-point correction 0.251244 Eh
Thermal correction to Energy 0.266393 Eh
Thermal correction to Enthalpy 0.267338 Eh
Thermal correction to Gibbs Free Energy 0.208858 Eh
Sum of electronic and zero-point Energies -1205.835613 Eh
Sum of electronic and thermal Energies -1205.820463 Eh
Sum of electronic and thermal Enthalpies -1205.819519 Eh
Sum of electronic and thermal Free Energies -1205.877999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5680 -7.5755 -0.6698 8.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3947 -124.4140 -112.0865 8.5145 -0.5772 -0.9925

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