GENERAL INFO

Title: 000146266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78786
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: -1208.24209808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8819 2.2334 -0.1342 2.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7363 -109.8801 -117.9408 3.1510 -1.7192 -3.2675

JOB |

Energies

Energy Value Units
SCF Done: -1208.24206980 Eh
Zero-point correction 0.280697 Eh
Thermal correction to Energy 0.297014 Eh
Thermal correction to Enthalpy 0.297958 Eh
Thermal correction to Gibbs Free Energy 0.235201 Eh
Sum of electronic and zero-point Energies -1207.961373 Eh
Sum of electronic and thermal Energies -1207.945056 Eh
Sum of electronic and thermal Enthalpies -1207.944111 Eh
Sum of electronic and thermal Free Energies -1208.006869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0333 2.1723 -0.0200 2.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3570 -110.2345 -118.4044 -4.6042 -1.7808 2.7393

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