GENERAL INFO

Title: 000110124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.62439759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9338 -2.4487 2.0877 5.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8064 -99.3454 -89.7856 14.0421 3.2021 -3.4771

JOB |

Energies

Energy Value Units
SCF Done: -1128.62451191 Eh
Zero-point correction 0.280190 Eh
Thermal correction to Energy 0.296279 Eh
Thermal correction to Enthalpy 0.297223 Eh
Thermal correction to Gibbs Free Energy 0.236399 Eh
Sum of electronic and zero-point Energies -1128.344322 Eh
Sum of electronic and thermal Energies -1128.328233 Eh
Sum of electronic and thermal Enthalpies -1128.327288 Eh
Sum of electronic and thermal Free Energies -1128.388113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8174 3.3906 -0.0439 5.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9287 -88.3406 -103.8166 -0.3133 -2.6039 -3.5537

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