GENERAL INFO

Title: 000075842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 1
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: -1016.77325785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3152 1.7222 -0.0440 5.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6602 -84.7166 -91.3359 14.1149 -3.7012 -2.7809

JOB |

Energies

Energy Value Units
SCF Done: -1016.77325456 Eh
Zero-point correction 0.227202 Eh
Thermal correction to Energy 0.241511 Eh
Thermal correction to Enthalpy 0.242456 Eh
Thermal correction to Gibbs Free Energy 0.184482 Eh
Sum of electronic and zero-point Energies -1016.546052 Eh
Sum of electronic and thermal Energies -1016.531743 Eh
Sum of electronic and thermal Enthalpies -1016.530799 Eh
Sum of electronic and thermal Free Energies -1016.588772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0549 2.3801 0.0453 5.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5555 -81.2888 -91.3396 -8.2663 -3.2975 3.2512

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