GENERAL INFO

Title: 000045351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1210.62544258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6825 2.1752 1.6897 2.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8258 -117.6398 -130.2916 8.2304 12.0007 -13.6437

JOB |

Energies

Energy Value Units
SCF Done: -1210.62540436 Eh
Zero-point correction 0.323058 Eh
Thermal correction to Energy 0.342045 Eh
Thermal correction to Enthalpy 0.342989 Eh
Thermal correction to Gibbs Free Energy 0.272038 Eh
Sum of electronic and zero-point Energies -1210.302346 Eh
Sum of electronic and thermal Energies -1210.283359 Eh
Sum of electronic and thermal Enthalpies -1210.282415 Eh
Sum of electronic and thermal Free Energies -1210.353366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0915 1.3561 2.4897 2.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8928 -114.7447 -120.5543 -10.9183 -14.1829 -8.2088

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