GENERAL INFO

Title: 000295291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189989
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: -1299.46190853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2143 3.6560 -0.2200 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9551 -113.5353 -130.6969 -17.3651 1.2356 -1.2738

JOB |

Energies

Energy Value Units
SCF Done: -1299.46195500 Eh
Zero-point correction 0.271342 Eh
Thermal correction to Energy 0.290105 Eh
Thermal correction to Enthalpy 0.291050 Eh
Thermal correction to Gibbs Free Energy 0.222006 Eh
Sum of electronic and zero-point Energies -1299.190613 Eh
Sum of electronic and thermal Energies -1299.171850 Eh
Sum of electronic and thermal Enthalpies -1299.170905 Eh
Sum of electronic and thermal Free Energies -1299.239949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0884 3.8028 0.0030 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3075 -113.6484 -130.7869 17.8228 0.0044 0.0177

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