GENERAL INFO

Title: 000127479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1171.37742187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4537 -1.9453 0.4974 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3147 -111.3044 -117.7711 -9.5085 -0.2167 -0.2795

JOB |

Energies

Energy Value Units
SCF Done: -1171.37739829 Eh
Zero-point correction 0.292179 Eh
Thermal correction to Energy 0.310271 Eh
Thermal correction to Enthalpy 0.311216 Eh
Thermal correction to Gibbs Free Energy 0.244992 Eh
Sum of electronic and zero-point Energies -1171.085219 Eh
Sum of electronic and thermal Energies -1171.067127 Eh
Sum of electronic and thermal Enthalpies -1171.066183 Eh
Sum of electronic and thermal Free Energies -1171.132406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6176 1.6885 0.1437 3.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4052 -109.1850 -117.8185 -9.1996 0.6309 0.2540

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