GENERAL INFO

Title: 000214228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Cl2NO
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: -1592.69829688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8924 2.9879 -0.3151 4.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0223 -122.4035 -122.4064 3.2628 1.5263 -0.9840

JOB |

Energies

Energy Value Units
SCF Done: -1592.69826937 Eh
Zero-point correction 0.280086 Eh
Thermal correction to Energy 0.297750 Eh
Thermal correction to Enthalpy 0.298694 Eh
Thermal correction to Gibbs Free Energy 0.231034 Eh
Sum of electronic and zero-point Energies -1592.418184 Eh
Sum of electronic and thermal Energies -1592.400520 Eh
Sum of electronic and thermal Enthalpies -1592.399575 Eh
Sum of electronic and thermal Free Energies -1592.467235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9133 2.9671 -0.3201 4.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7846 -122.4618 -122.4112 1.6443 1.8846 -1.1585

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