GENERAL INFO

Title: 000068854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43094
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: -1185.06136915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7465 2.2344 0.2653 4.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2290 -113.5882 -110.5355 0.1855 -0.8928 0.5874

JOB |

Energies

Energy Value Units
SCF Done: -1185.06142609 Eh
Zero-point correction 0.242937 Eh
Thermal correction to Energy 0.257114 Eh
Thermal correction to Enthalpy 0.258058 Eh
Thermal correction to Gibbs Free Energy 0.202021 Eh
Sum of electronic and zero-point Energies -1184.818489 Eh
Sum of electronic and thermal Energies -1184.804312 Eh
Sum of electronic and thermal Enthalpies -1184.803368 Eh
Sum of electronic and thermal Free Energies -1184.859405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5995 -2.4627 0.2856 4.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2208 -113.9246 -110.5367 0.0750 0.7841 -0.6100

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