GENERAL INFO

Title: 000225451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134614
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: -1090.72200643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5761 -2.0692 -2.6280 3.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4897 -99.9991 -93.6673 -8.2783 -5.4262 -4.7806

JOB |

Energies

Energy Value Units
SCF Done: -1090.72191382 Eh
Zero-point correction 0.210878 Eh
Thermal correction to Energy 0.224279 Eh
Thermal correction to Enthalpy 0.225223 Eh
Thermal correction to Gibbs Free Energy 0.169570 Eh
Sum of electronic and zero-point Energies -1090.511036 Eh
Sum of electronic and thermal Energies -1090.497635 Eh
Sum of electronic and thermal Enthalpies -1090.496691 Eh
Sum of electronic and thermal Free Energies -1090.552344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6529 0.4813 3.2717 3.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7665 -94.4012 -99.6866 4.1106 8.9318 -5.7587

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