GENERAL INFO

Title: 000286149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO2
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: -1244.07033308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8938 0.8503 0.2119 2.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5804 -114.9358 -109.8713 -14.7531 -7.2243 0.1522

JOB |

Energies

Energy Value Units
SCF Done: -1244.07025959 Eh
Zero-point correction 0.253300 Eh
Thermal correction to Energy 0.270729 Eh
Thermal correction to Enthalpy 0.271674 Eh
Thermal correction to Gibbs Free Energy 0.205064 Eh
Sum of electronic and zero-point Energies -1243.816959 Eh
Sum of electronic and thermal Energies -1243.799530 Eh
Sum of electronic and thermal Enthalpies -1243.798586 Eh
Sum of electronic and thermal Free Energies -1243.865196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9278 0.7990 -0.0120 2.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1403 -113.3202 -110.0573 14.8923 -3.7358 -1.4469

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