GENERAL INFO

Title: 000105585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1012.07287712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4086 1.5808 -0.3503 2.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1840 -70.4488 -87.9327 -3.7085 0.8379 -2.0264

JOB |

Energies

Energy Value Units
SCF Done: -1012.07287536 Eh
Zero-point correction 0.215893 Eh
Thermal correction to Energy 0.230283 Eh
Thermal correction to Enthalpy 0.231227 Eh
Thermal correction to Gibbs Free Energy 0.174170 Eh
Sum of electronic and zero-point Energies -1011.856982 Eh
Sum of electronic and thermal Energies -1011.842593 Eh
Sum of electronic and thermal Enthalpies -1011.841648 Eh
Sum of electronic and thermal Free Energies -1011.898705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8635 -2.2625 -0.4810 3.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0779 -68.5619 -87.8561 -5.6602 -0.8678 2.4658

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