GENERAL INFO

Title: 000131074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 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: -1516.57133081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7504 -1.4235 -3.0850 4.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2071 -109.2093 -114.9281 13.2579 8.4588 -5.3995

JOB |

Energies

Energy Value Units
SCF Done: -1516.57134087 Eh
Zero-point correction 0.266610 Eh
Thermal correction to Energy 0.283825 Eh
Thermal correction to Enthalpy 0.284769 Eh
Thermal correction to Gibbs Free Energy 0.220912 Eh
Sum of electronic and zero-point Energies -1516.304731 Eh
Sum of electronic and thermal Energies -1516.287516 Eh
Sum of electronic and thermal Enthalpies -1516.286571 Eh
Sum of electronic and thermal Free Energies -1516.350429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8601 1.5569 -2.9160 4.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3975 -109.2408 -115.2651 13.4131 -9.9559 6.1855

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