GENERAL INFO

Title: 000019616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1095.29553180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5454 0.1186 4.7526 5.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6270 -93.4342 -105.5302 0.0416 10.7008 -7.3177

JOB |

Energies

Energy Value Units
SCF Done: -1095.29553424 Eh
Zero-point correction 0.280712 Eh
Thermal correction to Energy 0.298505 Eh
Thermal correction to Enthalpy 0.299450 Eh
Thermal correction to Gibbs Free Energy 0.233193 Eh
Sum of electronic and zero-point Energies -1095.014822 Eh
Sum of electronic and thermal Energies -1094.997029 Eh
Sum of electronic and thermal Enthalpies -1094.996085 Eh
Sum of electronic and thermal Free Energies -1095.062341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6574 -0.0668 -4.6677 5.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0673 -92.1192 -106.2824 -0.8531 -8.5328 -6.9357

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