GENERAL INFO

Title: 000295039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185788
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: -1224.32594096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5982 -5.0273 -0.0003 6.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4071 -105.0166 -125.4019 0.3546 0.0018 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1224.32593026 Eh
Zero-point correction 0.266385 Eh
Thermal correction to Energy 0.284379 Eh
Thermal correction to Enthalpy 0.285323 Eh
Thermal correction to Gibbs Free Energy 0.218192 Eh
Sum of electronic and zero-point Energies -1224.059545 Eh
Sum of electronic and thermal Energies -1224.041551 Eh
Sum of electronic and thermal Enthalpies -1224.040607 Eh
Sum of electronic and thermal Free Energies -1224.107738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6777 4.9695 -0.0003 6.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5403 -105.2921 -125.4014 2.5563 -0.0022 -0.0024

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