GENERAL INFO

Title: 000014331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -979.920747651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2396 3.2554 -1.4128 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9957 -85.4632 -84.2168 -7.4948 3.6695 0.5884

JOB |

Energies

Energy Value Units
SCF Done: -979.920763606 Eh
Zero-point correction 0.247975 Eh
Thermal correction to Energy 0.260325 Eh
Thermal correction to Enthalpy 0.261269 Eh
Thermal correction to Gibbs Free Energy 0.207688 Eh
Sum of electronic and zero-point Energies -979.672788 Eh
Sum of electronic and thermal Energies -979.660439 Eh
Sum of electronic and thermal Enthalpies -979.659495 Eh
Sum of electronic and thermal Free Energies -979.713075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1606 -3.5652 -0.8353 6.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1667 -86.5904 -83.6007 -7.3917 -1.2792 0.2276

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