GENERAL INFO

Title: 000295041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185790
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: -1224.32417975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7409 1.8642 -4.2132 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9392 -114.1725 -112.7485 -0.1176 -5.5081 -5.2202

JOB |

Energies

Energy Value Units
SCF Done: -1224.32420000 Eh
Zero-point correction 0.265966 Eh
Thermal correction to Energy 0.283923 Eh
Thermal correction to Enthalpy 0.284867 Eh
Thermal correction to Gibbs Free Energy 0.218693 Eh
Sum of electronic and zero-point Energies -1224.058234 Eh
Sum of electronic and thermal Energies -1224.040277 Eh
Sum of electronic and thermal Enthalpies -1224.039333 Eh
Sum of electronic and thermal Free Energies -1224.105507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9260 3.3530 2.9892 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7136 -109.2848 -117.1409 0.4062 -3.6012 4.2162

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