GENERAL INFO

Title: 000100627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 4 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: -1181.43657333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7217 0.5614 0.4048 6.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2003 -102.5034 -100.0500 4.6205 4.0349 4.2384

JOB |

Energies

Energy Value Units
SCF Done: -1181.43654439 Eh
Zero-point correction 0.251145 Eh
Thermal correction to Energy 0.269381 Eh
Thermal correction to Enthalpy 0.270325 Eh
Thermal correction to Gibbs Free Energy 0.202734 Eh
Sum of electronic and zero-point Energies -1181.185399 Eh
Sum of electronic and thermal Energies -1181.167163 Eh
Sum of electronic and thermal Enthalpies -1181.166219 Eh
Sum of electronic and thermal Free Energies -1181.233810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7261 -0.6220 -0.1868 6.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6645 -98.2837 -104.1455 -5.2231 -2.4636 3.2810

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