GENERAL INFO

Title: 000188254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 3 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: -1354.90553519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 0.9755 2.0949 2.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6328 -128.6337 -130.1117 6.9703 7.8761 -9.0454

JOB |

Energies

Energy Value Units
SCF Done: -1354.90540738 Eh
Zero-point correction 0.302403 Eh
Thermal correction to Energy 0.322653 Eh
Thermal correction to Enthalpy 0.323598 Eh
Thermal correction to Gibbs Free Energy 0.252018 Eh
Sum of electronic and zero-point Energies -1354.603004 Eh
Sum of electronic and thermal Energies -1354.582754 Eh
Sum of electronic and thermal Enthalpies -1354.581810 Eh
Sum of electronic and thermal Free Energies -1354.653389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4099 -0.8954 -2.1369 2.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9652 -128.9419 -131.0547 -3.6138 -8.0101 -10.0643

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