GENERAL INFO

Title: 000083854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 1 O 3
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: -1744.14362005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5291 0.3067 3.5428 5.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8453 -152.1496 -133.7560 1.8165 5.9273 0.7323

JOB |

Energies

Energy Value Units
SCF Done: -1744.14362284 Eh
Zero-point correction 0.309463 Eh
Thermal correction to Energy 0.331034 Eh
Thermal correction to Enthalpy 0.331978 Eh
Thermal correction to Gibbs Free Energy 0.253250 Eh
Sum of electronic and zero-point Energies -1743.834159 Eh
Sum of electronic and thermal Energies -1743.812589 Eh
Sum of electronic and thermal Enthalpies -1743.811644 Eh
Sum of electronic and thermal Free Energies -1743.890373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4955 0.2657 -3.5886 5.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0132 -152.0979 -134.1491 -2.2112 4.5091 -0.7981

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