GENERAL INFO

Title: 000144396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77248
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: -1016.80548718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4103 0.0125 -2.3614 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8955 -90.3584 -94.6248 -3.9742 6.8933 1.5768

JOB |

Energies

Energy Value Units
SCF Done: -1016.80556695 Eh
Zero-point correction 0.225720 Eh
Thermal correction to Energy 0.239526 Eh
Thermal correction to Enthalpy 0.240470 Eh
Thermal correction to Gibbs Free Energy 0.185406 Eh
Sum of electronic and zero-point Energies -1016.579847 Eh
Sum of electronic and thermal Energies -1016.566041 Eh
Sum of electronic and thermal Enthalpies -1016.565097 Eh
Sum of electronic and thermal Free Energies -1016.620161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 0.1891 -2.3696 2.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8119 -89.0887 -95.2881 -6.3211 5.6571 1.6722

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