GENERAL INFO

Title: 000051225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 N 2 O 1
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: -1226.67189211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5068 2.1194 2.8815 5.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8083 -121.6267 -121.8509 -4.9017 0.6107 -7.7809

JOB |

Energies

Energy Value Units
SCF Done: -1226.67191688 Eh
Zero-point correction 0.314214 Eh
Thermal correction to Energy 0.331141 Eh
Thermal correction to Enthalpy 0.332086 Eh
Thermal correction to Gibbs Free Energy 0.269011 Eh
Sum of electronic and zero-point Energies -1226.357703 Eh
Sum of electronic and thermal Energies -1226.340775 Eh
Sum of electronic and thermal Enthalpies -1226.339831 Eh
Sum of electronic and thermal Free Energies -1226.402906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3295 2.5062 2.8406 5.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9899 -120.8691 -122.3904 -5.0005 -0.6123 -8.2799

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