GENERAL INFO

Title: 000214754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.93851318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9054 2.4734 -1.4896 4.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3332 -92.5110 -97.0920 6.1458 -5.7134 3.6002

JOB |

Energies

Energy Value Units
SCF Done: -1091.93847370 Eh
Zero-point correction 0.231682 Eh
Thermal correction to Energy 0.246961 Eh
Thermal correction to Enthalpy 0.247906 Eh
Thermal correction to Gibbs Free Energy 0.187011 Eh
Sum of electronic and zero-point Energies -1091.706792 Eh
Sum of electronic and thermal Energies -1091.691512 Eh
Sum of electronic and thermal Enthalpies -1091.690568 Eh
Sum of electronic and thermal Free Energies -1091.751463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9991 2.6686 0.8166 4.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6572 -93.7666 -94.9888 -6.6481 -4.1841 -3.2849

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