GENERAL INFO

Title: 000272143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171498
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: -1299.47063867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8391 3.3930 1.5473 4.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0765 -127.2709 -133.8560 -2.2315 -12.4231 -3.5822

JOB |

Energies

Energy Value Units
SCF Done: -1299.47064669 Eh
Zero-point correction 0.273206 Eh
Thermal correction to Energy 0.291141 Eh
Thermal correction to Enthalpy 0.292086 Eh
Thermal correction to Gibbs Free Energy 0.224733 Eh
Sum of electronic and zero-point Energies -1299.197441 Eh
Sum of electronic and thermal Energies -1299.179505 Eh
Sum of electronic and thermal Enthalpies -1299.178561 Eh
Sum of electronic and thermal Free Energies -1299.245913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6485 -3.7117 -1.0827 4.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5540 -127.4453 -131.2556 4.1518 13.4684 -3.2166

Report data Creative Commons License
This HTML file Creative Commons License