GENERAL INFO

Title: 000236719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO
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: -1054.87268643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1651 5.6631 0.2034 5.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3085 -92.1090 -97.4417 -5.5852 -0.6896 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -1054.87270070 Eh
Zero-point correction 0.234347 Eh
Thermal correction to Energy 0.247753 Eh
Thermal correction to Enthalpy 0.248697 Eh
Thermal correction to Gibbs Free Energy 0.193718 Eh
Sum of electronic and zero-point Energies -1054.638354 Eh
Sum of electronic and thermal Energies -1054.624947 Eh
Sum of electronic and thermal Enthalpies -1054.624003 Eh
Sum of electronic and thermal Free Energies -1054.678982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9214 5.5916 0.1651 5.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4722 -93.5131 -97.4425 -8.1200 -0.6856 -0.0951

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