GENERAL INFO

Title: 000296085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO2
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: -1090.76059601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5938 -0.7855 0.6985 4.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8757 -104.0205 -95.3253 -9.1055 2.5498 -2.4572

JOB |

Energies

Energy Value Units
SCF Done: -1090.76056729 Eh
Zero-point correction 0.207064 Eh
Thermal correction to Energy 0.222212 Eh
Thermal correction to Enthalpy 0.223156 Eh
Thermal correction to Gibbs Free Energy 0.163257 Eh
Sum of electronic and zero-point Energies -1090.553503 Eh
Sum of electronic and thermal Energies -1090.538355 Eh
Sum of electronic and thermal Enthalpies -1090.537411 Eh
Sum of electronic and thermal Free Energies -1090.597310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5781 -1.0751 0.3076 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7652 -103.2872 -95.5377 -10.3297 0.7868 -0.5617

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