GENERAL INFO

Title: 000276671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O
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: -1262.39953958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3321 1.1590 0.1999 1.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8134 -111.1905 -129.9940 -1.3634 4.5606 1.8901

JOB |

Energies

Energy Value Units
SCF Done: -1262.39953207 Eh
Zero-point correction 0.274757 Eh
Thermal correction to Energy 0.292275 Eh
Thermal correction to Enthalpy 0.293219 Eh
Thermal correction to Gibbs Free Energy 0.226435 Eh
Sum of electronic and zero-point Energies -1262.124775 Eh
Sum of electronic and thermal Energies -1262.107257 Eh
Sum of electronic and thermal Enthalpies -1262.106313 Eh
Sum of electronic and thermal Free Energies -1262.173097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3630 1.0852 -0.3517 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8795 -111.8258 -129.1720 2.6374 4.4856 -3.8492

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