GENERAL INFO

Title: 000295058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O
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: -1224.32878944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1084 2.6742 0.0848 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7943 -105.0448 -125.3632 -8.6015 -0.2965 0.7416

JOB |

Energies

Energy Value Units
SCF Done: -1224.32875804 Eh
Zero-point correction 0.265805 Eh
Thermal correction to Energy 0.284173 Eh
Thermal correction to Enthalpy 0.285117 Eh
Thermal correction to Gibbs Free Energy 0.215843 Eh
Sum of electronic and zero-point Energies -1224.062953 Eh
Sum of electronic and thermal Energies -1224.044585 Eh
Sum of electronic and thermal Enthalpies -1224.043641 Eh
Sum of electronic and thermal Free Energies -1224.112915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9577 2.7874 0.0006 3.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2754 -104.6641 -125.3889 8.3373 0.0423 -0.0028

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