GENERAL INFO

Title: 000049952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 2 N 3 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: -1704.45459449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6932 -0.0209 2.6411 5.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0474 -133.5211 -138.7640 4.1349 12.5200 2.1051

JOB |

Energies

Energy Value Units
SCF Done: -1704.45448051 Eh
Zero-point correction 0.330884 Eh
Thermal correction to Energy 0.353358 Eh
Thermal correction to Enthalpy 0.354302 Eh
Thermal correction to Gibbs Free Energy 0.277134 Eh
Sum of electronic and zero-point Energies -1704.123596 Eh
Sum of electronic and thermal Energies -1704.101122 Eh
Sum of electronic and thermal Enthalpies -1704.100178 Eh
Sum of electronic and thermal Free Energies -1704.177347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6800 0.5181 -2.6142 5.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9903 -132.6319 -140.2820 -7.7163 11.3228 -0.6975

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