GENERAL INFO

Title: 000270656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O2
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: -1147.23927161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1390 3.2352 0.5666 3.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6654 -102.7713 -103.2072 -17.6050 6.3854 5.7120

JOB |

Energies

Energy Value Units
SCF Done: -1147.23927065 Eh
Zero-point correction 0.248485 Eh
Thermal correction to Energy 0.265169 Eh
Thermal correction to Enthalpy 0.266113 Eh
Thermal correction to Gibbs Free Energy 0.200822 Eh
Sum of electronic and zero-point Energies -1146.990786 Eh
Sum of electronic and thermal Energies -1146.974102 Eh
Sum of electronic and thermal Enthalpies -1146.973157 Eh
Sum of electronic and thermal Free Energies -1147.038448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2614 3.1452 -0.5969 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0505 -101.6550 -103.1535 18.9050 6.0680 -5.2282

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