GENERAL INFO

Title: 000295209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185643
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: -1283.41784238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -1.2440 2.5170 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3344 -128.5614 -125.7666 -9.9864 -5.7035 -5.5804

JOB |

Energies

Energy Value Units
SCF Done: -1283.41786262 Eh
Zero-point correction 0.281403 Eh
Thermal correction to Energy 0.300584 Eh
Thermal correction to Enthalpy 0.301528 Eh
Thermal correction to Gibbs Free Energy 0.230655 Eh
Sum of electronic and zero-point Energies -1283.136460 Eh
Sum of electronic and thermal Energies -1283.117279 Eh
Sum of electronic and thermal Enthalpies -1283.116334 Eh
Sum of electronic and thermal Free Energies -1283.187208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6290 -0.8846 2.7058 2.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6975 -127.0041 -119.5674 -12.5632 -1.6891 0.7611

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