GENERAL INFO

Title: 000225336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO2
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: -1129.96263960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3647 0.4187 -2.1263 4.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6093 -98.0386 -102.0375 -2.5895 -4.4064 7.6688

JOB |

Energies

Energy Value Units
SCF Done: -1129.96268532 Eh
Zero-point correction 0.233747 Eh
Thermal correction to Energy 0.250854 Eh
Thermal correction to Enthalpy 0.251798 Eh
Thermal correction to Gibbs Free Energy 0.186962 Eh
Sum of electronic and zero-point Energies -1129.728938 Eh
Sum of electronic and thermal Energies -1129.711831 Eh
Sum of electronic and thermal Enthalpies -1129.710887 Eh
Sum of electronic and thermal Free Energies -1129.775723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3943 0.1988 -2.0970 4.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5581 -96.0373 -104.1921 -3.2079 -4.5063 6.6030

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