GENERAL INFO

Title: 000223205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20ClNO2
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: -1171.60248324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2955 -1.4848 1.5864 3.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5907 -101.2689 -118.7051 -2.5252 -6.9659 -4.9200

JOB |

Energies

Energy Value Units
SCF Done: -1171.60236798 Eh
Zero-point correction 0.307248 Eh
Thermal correction to Energy 0.326596 Eh
Thermal correction to Enthalpy 0.327541 Eh
Thermal correction to Gibbs Free Energy 0.258344 Eh
Sum of electronic and zero-point Energies -1171.295120 Eh
Sum of electronic and thermal Energies -1171.275772 Eh
Sum of electronic and thermal Enthalpies -1171.274827 Eh
Sum of electronic and thermal Free Energies -1171.344024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5893 -1.4598 1.0756 3.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9698 -100.0728 -118.6093 -3.8971 -6.8067 -2.1646

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