GENERAL INFO

Title: 000059859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 1 O 3
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: -1168.23194514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8822 6.4792 0.3455 6.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3771 -103.1628 -100.7269 -8.4684 -1.8454 -0.5607

JOB |

Energies

Energy Value Units
SCF Done: -1168.23197369 Eh
Zero-point correction 0.256762 Eh
Thermal correction to Energy 0.273229 Eh
Thermal correction to Enthalpy 0.274173 Eh
Thermal correction to Gibbs Free Energy 0.211705 Eh
Sum of electronic and zero-point Energies -1167.975211 Eh
Sum of electronic and thermal Energies -1167.958745 Eh
Sum of electronic and thermal Enthalpies -1167.957801 Eh
Sum of electronic and thermal Free Energies -1168.020268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8648 -6.4892 0.1435 6.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8182 -103.5944 -100.6948 6.8575 1.4196 -0.2064

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