GENERAL INFO

Title: 000178834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1106.73869054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6557 -1.6313 0.1936 4.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7849 -88.2706 -97.0767 16.9128 -2.5140 -1.6704

JOB |

Energies

Energy Value Units
SCF Done: -1106.73871127 Eh
Zero-point correction 0.194539 Eh
Thermal correction to Energy 0.210106 Eh
Thermal correction to Enthalpy 0.211050 Eh
Thermal correction to Gibbs Free Energy 0.148962 Eh
Sum of electronic and zero-point Energies -1106.544172 Eh
Sum of electronic and thermal Energies -1106.528605 Eh
Sum of electronic and thermal Enthalpies -1106.527661 Eh
Sum of electronic and thermal Free Energies -1106.589749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7452 1.4260 0.0687 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4880 -85.1549 -97.3609 -15.3468 0.3125 -0.0480

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