GENERAL INFO

Title: 000039561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1107.89959875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0757 1.1998 -2.4555 4.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4037 -95.0523 -81.4393 -0.4771 2.3538 -2.1408

JOB |

Energies

Energy Value Units
SCF Done: -1107.89957498 Eh
Zero-point correction 0.217076 Eh
Thermal correction to Energy 0.233173 Eh
Thermal correction to Enthalpy 0.234117 Eh
Thermal correction to Gibbs Free Energy 0.170134 Eh
Sum of electronic and zero-point Energies -1107.682499 Eh
Sum of electronic and thermal Energies -1107.666402 Eh
Sum of electronic and thermal Enthalpies -1107.665458 Eh
Sum of electronic and thermal Free Energies -1107.729441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1686 -0.9998 2.3885 4.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4090 -95.2054 -81.2651 0.7539 -3.5396 -1.6083

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