GENERAL INFO

Title: 000295302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO2
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: -1283.40794443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8415 -1.7344 -0.5619 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0915 -134.8085 -128.0159 12.5952 -0.7374 -2.9224

JOB |

Energies

Energy Value Units
SCF Done: -1283.40789122 Eh
Zero-point correction 0.282926 Eh
Thermal correction to Energy 0.301579 Eh
Thermal correction to Enthalpy 0.302523 Eh
Thermal correction to Gibbs Free Energy 0.230503 Eh
Sum of electronic and zero-point Energies -1283.124965 Eh
Sum of electronic and thermal Energies -1283.106312 Eh
Sum of electronic and thermal Enthalpies -1283.105368 Eh
Sum of electronic and thermal Free Energies -1283.177389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4309 -2.1038 -0.4932 2.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6382 -131.7977 -125.1381 -12.9667 -5.9167 1.9722

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