GENERAL INFO

Title: 000283429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19Cl2NO
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: -1593.89426754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9308 -3.0175 1.0086 3.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7726 -134.9951 -112.0232 18.8378 -7.9449 13.2352

JOB |

Energies

Energy Value Units
SCF Done: -1593.89424817 Eh
Zero-point correction 0.301065 Eh
Thermal correction to Energy 0.320660 Eh
Thermal correction to Enthalpy 0.321604 Eh
Thermal correction to Gibbs Free Energy 0.247712 Eh
Sum of electronic and zero-point Energies -1593.593183 Eh
Sum of electronic and thermal Energies -1593.573588 Eh
Sum of electronic and thermal Enthalpies -1593.572644 Eh
Sum of electronic and thermal Free Energies -1593.646537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0724 -2.8829 1.2364 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7105 -133.9935 -114.1082 19.6785 -9.4878 15.0500

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