GENERAL INFO

Title: 000239583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO
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: -1015.57172856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4990 2.2152 -1.6068 3.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7913 -94.7817 -92.3809 15.7650 -2.6157 2.4842

JOB |

Energies

Energy Value Units
SCF Done: -1015.57172560 Eh
Zero-point correction 0.202963 Eh
Thermal correction to Energy 0.217266 Eh
Thermal correction to Enthalpy 0.218211 Eh
Thermal correction to Gibbs Free Energy 0.160147 Eh
Sum of electronic and zero-point Energies -1015.368762 Eh
Sum of electronic and thermal Energies -1015.354459 Eh
Sum of electronic and thermal Enthalpies -1015.353515 Eh
Sum of electronic and thermal Free Energies -1015.411579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7390 1.9801 1.6701 3.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6023 -91.5091 -93.0347 -18.0116 -3.3051 -2.9679

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