GENERAL INFO

Title: 000295083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO
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: -1169.03294627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3727 -1.8760 -1.7025 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3369 -115.1548 -111.7202 3.0020 -3.7484 3.4730

JOB |

Energies

Energy Value Units
SCF Done: -1169.03293532 Eh
Zero-point correction 0.249422 Eh
Thermal correction to Energy 0.266281 Eh
Thermal correction to Enthalpy 0.267226 Eh
Thermal correction to Gibbs Free Energy 0.201227 Eh
Sum of electronic and zero-point Energies -1168.783513 Eh
Sum of electronic and thermal Energies -1168.766654 Eh
Sum of electronic and thermal Enthalpies -1168.765710 Eh
Sum of electronic and thermal Free Energies -1168.831709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5340 2.3242 0.7404 2.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1815 -110.6014 -118.1315 -3.4165 1.4283 -0.2072

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