GENERAL INFO

Title: 000022102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13901
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: -1171.34039117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0063 0.0131 -0.4201 2.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7109 -108.3807 -115.6421 -1.3068 -2.6394 -2.0527

JOB |

Energies

Energy Value Units
SCF Done: -1171.34036886 Eh
Zero-point correction 0.293291 Eh
Thermal correction to Energy 0.311062 Eh
Thermal correction to Enthalpy 0.312006 Eh
Thermal correction to Gibbs Free Energy 0.243967 Eh
Sum of electronic and zero-point Energies -1171.047078 Eh
Sum of electronic and thermal Energies -1171.029307 Eh
Sum of electronic and thermal Enthalpies -1171.028363 Eh
Sum of electronic and thermal Free Energies -1171.096402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0046 -0.0410 -0.4257 2.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1619 -108.2133 -115.8156 -1.2814 2.7756 1.7002

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