GENERAL INFO

Title: 000039530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1134.51725793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3883 -1.8895 0.7436 3.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4134 -111.4834 -110.7766 -6.2636 -2.1618 1.1178

JOB |

Energies

Energy Value Units
SCF Done: -1134.51727931 Eh
Zero-point correction 0.311131 Eh
Thermal correction to Energy 0.328888 Eh
Thermal correction to Enthalpy 0.329832 Eh
Thermal correction to Gibbs Free Energy 0.265098 Eh
Sum of electronic and zero-point Energies -1134.206148 Eh
Sum of electronic and thermal Energies -1134.188392 Eh
Sum of electronic and thermal Enthalpies -1134.187448 Eh
Sum of electronic and thermal Free Energies -1134.252181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5359 -1.7657 0.5304 3.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8334 -110.4422 -110.1087 -7.1494 -3.9945 0.9966

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