GENERAL INFO

Title: 000296161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO2
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: -1282.16602990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5847 -2.8557 -1.0291 3.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5433 -125.6488 -124.7231 15.0404 -2.5344 -3.2514

JOB |

Energies

Energy Value Units
SCF Done: -1282.16602129 Eh
Zero-point correction 0.256341 Eh
Thermal correction to Energy 0.275554 Eh
Thermal correction to Enthalpy 0.276498 Eh
Thermal correction to Gibbs Free Energy 0.205420 Eh
Sum of electronic and zero-point Energies -1281.909680 Eh
Sum of electronic and thermal Energies -1281.890468 Eh
Sum of electronic and thermal Enthalpies -1281.889523 Eh
Sum of electronic and thermal Free Energies -1281.960601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5085 -2.8479 -1.2207 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8129 -125.5940 -124.9394 16.2021 -0.9236 -2.9501

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