GENERAL INFO

Title: 000042673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 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: -1091.90132304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4010 6.7102 1.7636 7.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6901 -100.0363 -85.5996 10.9624 2.3424 -3.0610

JOB |

Energies

Energy Value Units
SCF Done: -1091.90134986 Eh
Zero-point correction 0.230444 Eh
Thermal correction to Energy 0.245869 Eh
Thermal correction to Enthalpy 0.246813 Eh
Thermal correction to Gibbs Free Energy 0.185488 Eh
Sum of electronic and zero-point Energies -1091.670906 Eh
Sum of electronic and thermal Energies -1091.655481 Eh
Sum of electronic and thermal Enthalpies -1091.654537 Eh
Sum of electronic and thermal Free Energies -1091.715862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5015 6.5723 -2.1092 7.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9011 -99.1109 -85.7718 -8.2287 1.5960 3.3368

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