GENERAL INFO

Title: 000206360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124080
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: -1091.93738236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4131 -1.3898 -2.2559 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4309 -95.6785 -98.9746 -6.0474 -12.5358 1.4698

JOB |

Energies

Energy Value Units
SCF Done: -1091.93738363 Eh
Zero-point correction 0.231051 Eh
Thermal correction to Energy 0.246521 Eh
Thermal correction to Enthalpy 0.247466 Eh
Thermal correction to Gibbs Free Energy 0.184624 Eh
Sum of electronic and zero-point Energies -1091.706332 Eh
Sum of electronic and thermal Energies -1091.690862 Eh
Sum of electronic and thermal Enthalpies -1091.689918 Eh
Sum of electronic and thermal Free Energies -1091.752759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3244 1.7339 2.0633 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1557 -98.5748 -94.6289 -7.9576 -8.1010 0.8839

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