GENERAL INFO

Title: 000295037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185791
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: -1224.32178707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3427 -4.6742 -0.7890 5.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4124 -105.9260 -125.0639 0.4244 -0.8941 3.4501

JOB |

Energies

Energy Value Units
SCF Done: -1224.32179549 Eh
Zero-point correction 0.267115 Eh
Thermal correction to Energy 0.284834 Eh
Thermal correction to Enthalpy 0.285778 Eh
Thermal correction to Gibbs Free Energy 0.219223 Eh
Sum of electronic and zero-point Energies -1224.054681 Eh
Sum of electronic and thermal Energies -1224.036962 Eh
Sum of electronic and thermal Enthalpies -1224.036018 Eh
Sum of electronic and thermal Free Energies -1224.102572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3906 4.6498 -0.7256 5.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7971 -106.2898 -125.0617 2.3072 0.4693 -3.3953

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