GENERAL INFO

Title: 000213908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O
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: -1300.40488115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1887 0.5580 -0.2948 4.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1013 -124.7236 -117.6744 1.1603 -4.2449 4.2984

JOB |

Energies

Energy Value Units
SCF Done: -1300.40490262 Eh
Zero-point correction 0.280396 Eh
Thermal correction to Energy 0.297743 Eh
Thermal correction to Enthalpy 0.298687 Eh
Thermal correction to Gibbs Free Energy 0.233630 Eh
Sum of electronic and zero-point Energies -1300.124507 Eh
Sum of electronic and thermal Energies -1300.107159 Eh
Sum of electronic and thermal Enthalpies -1300.106215 Eh
Sum of electronic and thermal Free Energies -1300.171272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2269 0.1811 0.1914 4.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4096 -124.2010 -117.8474 0.4039 -3.7784 -4.2482

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