GENERAL INFO

Title: 000129391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1251.05001519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0293 1.2316 -2.6058 2.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3238 -130.7663 -124.6905 -5.5469 10.3099 1.3049

JOB |

Energies

Energy Value Units
SCF Done: -1251.05005133 Eh
Zero-point correction 0.368187 Eh
Thermal correction to Energy 0.390899 Eh
Thermal correction to Enthalpy 0.391843 Eh
Thermal correction to Gibbs Free Energy 0.313108 Eh
Sum of electronic and zero-point Energies -1250.681864 Eh
Sum of electronic and thermal Energies -1250.659152 Eh
Sum of electronic and thermal Enthalpies -1250.658208 Eh
Sum of electronic and thermal Free Energies -1250.736943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1999 0.4945 -2.8328 2.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7134 -130.1070 -127.0536 -3.0804 12.4546 3.7221

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