GENERAL INFO

Title: 000041865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 N 2 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: -1109.02864267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9471 0.3116 -0.1168 4.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3154 -96.5399 -95.3622 1.5747 0.9166 0.2541

JOB |

Energies

Energy Value Units
SCF Done: -1109.02866649 Eh
Zero-point correction 0.244187 Eh
Thermal correction to Energy 0.256106 Eh
Thermal correction to Enthalpy 0.257050 Eh
Thermal correction to Gibbs Free Energy 0.206479 Eh
Sum of electronic and zero-point Energies -1108.784480 Eh
Sum of electronic and thermal Energies -1108.772561 Eh
Sum of electronic and thermal Enthalpies -1108.771617 Eh
Sum of electronic and thermal Free Energies -1108.822188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8444 -1.0268 0.2482 4.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8023 -97.4922 -95.3133 -3.3791 -0.6626 0.2245

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