GENERAL INFO

Title: 000255628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO
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: -1207.10651513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1304 1.0211 0.0430 1.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2111 -116.1849 -122.1824 8.8608 -0.2808 0.3534

JOB |

Energies

Energy Value Units
SCF Done: -1207.10655490 Eh
Zero-point correction 0.257138 Eh
Thermal correction to Energy 0.273657 Eh
Thermal correction to Enthalpy 0.274601 Eh
Thermal correction to Gibbs Free Energy 0.211893 Eh
Sum of electronic and zero-point Energies -1206.849417 Eh
Sum of electronic and thermal Energies -1206.832898 Eh
Sum of electronic and thermal Enthalpies -1206.831954 Eh
Sum of electronic and thermal Free Energies -1206.894662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0999 1.0248 -0.0386 1.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6343 -116.9880 -122.2156 7.9453 -0.7737 -0.0140

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