GENERAL INFO

Title: 000260687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO
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: -1245.10640881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2457 -0.2976 -3.0729 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3755 -124.1572 -110.5636 4.6369 -14.5344 7.6263

JOB |

Energies

Energy Value Units
SCF Done: -1245.10634216 Eh
Zero-point correction 0.260605 Eh
Thermal correction to Energy 0.278138 Eh
Thermal correction to Enthalpy 0.279082 Eh
Thermal correction to Gibbs Free Energy 0.214246 Eh
Sum of electronic and zero-point Energies -1244.845737 Eh
Sum of electronic and thermal Energies -1244.828205 Eh
Sum of electronic and thermal Enthalpies -1244.827260 Eh
Sum of electronic and thermal Free Energies -1244.892096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7684 0.4633 2.5868 3.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8577 -123.2948 -114.5073 -7.4240 -14.8365 -4.2587

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