GENERAL INFO

Title: 000164488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 Cl 2 N 3 O 2
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: -1741.60935107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8784 0.3324 -1.0972 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1726 -165.8944 -132.1916 -3.0531 1.5135 -7.7269

JOB |

Energies

Energy Value Units
SCF Done: -1741.60917819 Eh
Zero-point correction 0.335059 Eh
Thermal correction to Energy 0.355164 Eh
Thermal correction to Enthalpy 0.356108 Eh
Thermal correction to Gibbs Free Energy 0.281273 Eh
Sum of electronic and zero-point Energies -1741.274119 Eh
Sum of electronic and thermal Energies -1741.254014 Eh
Sum of electronic and thermal Enthalpies -1741.253070 Eh
Sum of electronic and thermal Free Energies -1741.327905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9135 -0.0521 0.9458 5.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0993 -167.2440 -130.3024 4.7966 0.9188 1.9219

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