GENERAL INFO

Title: 000233369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN2O2
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: -1261.41256986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5342 1.2817 1.6371 5.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3797 -107.1890 -124.9426 -13.3168 -12.3925 3.8003

JOB |

Energies

Energy Value Units
SCF Done: -1261.41255245 Eh
Zero-point correction 0.265487 Eh
Thermal correction to Energy 0.283513 Eh
Thermal correction to Enthalpy 0.284457 Eh
Thermal correction to Gibbs Free Energy 0.217592 Eh
Sum of electronic and zero-point Energies -1261.147066 Eh
Sum of electronic and thermal Energies -1261.129039 Eh
Sum of electronic and thermal Enthalpies -1261.128095 Eh
Sum of electronic and thermal Free Energies -1261.194961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3296 -2.0781 -1.4902 5.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4036 -112.2774 -121.9315 8.7574 14.9977 3.7895

Report data Creative Commons License
This HTML file Creative Commons License