GENERAL INFO

Title: 000230960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO
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: -1129.77826482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4216 -2.3565 2.2049 4.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4847 -98.8971 -108.7151 0.6681 -2.2310 -2.1243

JOB |

Energies

Energy Value Units
SCF Done: -1129.77826716 Eh
Zero-point correction 0.222269 Eh
Thermal correction to Energy 0.237358 Eh
Thermal correction to Enthalpy 0.238302 Eh
Thermal correction to Gibbs Free Energy 0.178377 Eh
Sum of electronic and zero-point Energies -1129.555998 Eh
Sum of electronic and thermal Energies -1129.540909 Eh
Sum of electronic and thermal Enthalpies -1129.539965 Eh
Sum of electronic and thermal Free Energies -1129.599890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3214 -2.9872 1.4712 4.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2337 -98.1829 -109.5912 1.9957 -2.4668 0.3191

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