GENERAL INFO

Title: 000064879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 O 1
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: -1208.27505573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3453 0.7738 -2.8811 3.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3335 -132.0003 -113.0777 6.8620 -2.7591 -9.4288

JOB |

Energies

Energy Value Units
SCF Done: -1208.27503153 Eh
Zero-point correction 0.279430 Eh
Thermal correction to Energy 0.296842 Eh
Thermal correction to Enthalpy 0.297786 Eh
Thermal correction to Gibbs Free Energy 0.229985 Eh
Sum of electronic and zero-point Energies -1207.995601 Eh
Sum of electronic and thermal Energies -1207.978190 Eh
Sum of electronic and thermal Enthalpies -1207.977246 Eh
Sum of electronic and thermal Free Energies -1208.045046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 0.7795 -2.8989 3.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8064 -112.1260 -112.7274 11.6222 4.5085 -7.5449

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