GENERAL INFO

Title: 000096557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1147.02657308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0721 1.8098 0.3623 1.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4361 -105.7315 -111.6543 -3.8942 3.2135 3.9740

JOB |

Energies

Energy Value Units
SCF Done: -1147.02650227 Eh
Zero-point correction 0.234896 Eh
Thermal correction to Energy 0.250362 Eh
Thermal correction to Enthalpy 0.251306 Eh
Thermal correction to Gibbs Free Energy 0.187678 Eh
Sum of electronic and zero-point Energies -1146.791607 Eh
Sum of electronic and thermal Energies -1146.776141 Eh
Sum of electronic and thermal Enthalpies -1146.775196 Eh
Sum of electronic and thermal Free Energies -1146.838824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2911 1.7617 0.4728 1.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9681 -105.4505 -111.1624 -6.6867 3.1796 3.8384

Report data Creative Commons License
This HTML file Creative Commons License