GENERAL INFO

Title: 000024158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 Cl 1 N 1 O 2
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: -1172.80981579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 -0.8305 0.6584 1.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3106 -110.1030 -114.3776 -6.9539 3.4664 1.1241

JOB |

Energies

Energy Value Units
SCF Done: -1172.80976869 Eh
Zero-point correction 0.336983 Eh
Thermal correction to Energy 0.353234 Eh
Thermal correction to Enthalpy 0.354178 Eh
Thermal correction to Gibbs Free Energy 0.292950 Eh
Sum of electronic and zero-point Energies -1172.472786 Eh
Sum of electronic and thermal Energies -1172.456535 Eh
Sum of electronic and thermal Enthalpies -1172.455591 Eh
Sum of electronic and thermal Free Energies -1172.516818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 0.9963 -0.3465 1.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0770 -111.3013 -113.2155 7.4667 -0.6623 2.2836

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