GENERAL INFO

Title: 000000445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1096.45712820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6885 -0.1279 -1.7492 3.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8767 -101.1815 -104.6385 4.8943 9.6742 2.8138

JOB |

Energies

Energy Value Units
SCF Done: -1096.45700793 Eh
Zero-point correction 0.301916 Eh
Thermal correction to Energy 0.320169 Eh
Thermal correction to Enthalpy 0.321113 Eh
Thermal correction to Gibbs Free Energy 0.254605 Eh
Sum of electronic and zero-point Energies -1096.155092 Eh
Sum of electronic and thermal Energies -1096.136839 Eh
Sum of electronic and thermal Enthalpies -1096.135894 Eh
Sum of electronic and thermal Free Energies -1096.202403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9301 -0.5882 1.1703 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6924 -99.5289 -103.1279 -6.7789 5.9439 -2.8297

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