GENERAL INFO

Title: 000293778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O2
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: -1299.44861408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1203 -2.7918 -0.5700 3.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3107 -133.2919 -120.2826 28.3691 -5.2005 9.4509

JOB |

Energies

Energy Value Units
SCF Done: -1299.44863461 Eh
Zero-point correction 0.271099 Eh
Thermal correction to Energy 0.290021 Eh
Thermal correction to Enthalpy 0.290966 Eh
Thermal correction to Gibbs Free Energy 0.219794 Eh
Sum of electronic and zero-point Energies -1299.177536 Eh
Sum of electronic and thermal Energies -1299.158613 Eh
Sum of electronic and thermal Enthalpies -1299.157669 Eh
Sum of electronic and thermal Free Energies -1299.228841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0725 -2.7383 0.8500 3.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1955 -132.6398 -116.2499 -32.2469 -2.8610 -2.3782

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