GENERAL INFO

Title: 000045616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1017.95530137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2576 0.5207 -1.3978 1.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0838 -86.8050 -92.2234 0.5446 -6.7536 -2.9839

JOB |

Energies

Energy Value Units
SCF Done: -1017.95529746 Eh
Zero-point correction 0.249152 Eh
Thermal correction to Energy 0.264558 Eh
Thermal correction to Enthalpy 0.265502 Eh
Thermal correction to Gibbs Free Energy 0.203161 Eh
Sum of electronic and zero-point Energies -1017.706145 Eh
Sum of electronic and thermal Energies -1017.690740 Eh
Sum of electronic and thermal Enthalpies -1017.689796 Eh
Sum of electronic and thermal Free Energies -1017.752137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2735 -0.8399 1.2165 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5039 -86.1713 -92.5309 -2.6391 4.7132 -1.6227

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