GENERAL INFO

Title: 000050413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1147.19355779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5841 3.3347 1.3424 4.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1948 -98.4787 -101.0391 2.3954 0.3020 0.8690

JOB |

Energies

Energy Value Units
SCF Done: -1147.19352351 Eh
Zero-point correction 0.246322 Eh
Thermal correction to Energy 0.263411 Eh
Thermal correction to Enthalpy 0.264355 Eh
Thermal correction to Gibbs Free Energy 0.198751 Eh
Sum of electronic and zero-point Energies -1146.947202 Eh
Sum of electronic and thermal Energies -1146.930112 Eh
Sum of electronic and thermal Enthalpies -1146.929168 Eh
Sum of electronic and thermal Free Energies -1146.994773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7151 3.3112 -1.1245 4.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1740 -97.9061 -101.1539 -1.4011 -0.1204 -0.7226

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