GENERAL INFO

Title: 000295272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185584
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: -1224.32126938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 -1.4959 0.4846 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7163 -119.1617 -120.7153 -2.1609 -8.3707 0.9833

JOB |

Energies

Energy Value Units
SCF Done: -1224.32126267 Eh
Zero-point correction 0.268122 Eh
Thermal correction to Energy 0.285482 Eh
Thermal correction to Enthalpy 0.286426 Eh
Thermal correction to Gibbs Free Energy 0.218660 Eh
Sum of electronic and zero-point Energies -1224.053140 Eh
Sum of electronic and thermal Energies -1224.035780 Eh
Sum of electronic and thermal Enthalpies -1224.034836 Eh
Sum of electronic and thermal Free Energies -1224.102603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9453 1.5596 -0.4020 2.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0892 -119.7632 -120.6711 1.4271 8.4282 1.0155

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