GENERAL INFO

Title: 000147396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 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: -1607.57426832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8118 2.8798 -1.6727 5.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5820 -117.4992 -121.1268 -6.0764 -1.9297 2.1217

JOB |

Energies

Energy Value Units
SCF Done: -1607.57427556 Eh
Zero-point correction 0.244085 Eh
Thermal correction to Energy 0.262227 Eh
Thermal correction to Enthalpy 0.263171 Eh
Thermal correction to Gibbs Free Energy 0.195978 Eh
Sum of electronic and zero-point Energies -1607.330190 Eh
Sum of electronic and thermal Energies -1607.312048 Eh
Sum of electronic and thermal Enthalpies -1607.311104 Eh
Sum of electronic and thermal Free Energies -1607.378298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8256 2.7793 -1.7965 5.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3365 -117.3640 -121.2197 -7.1065 -0.3209 1.9268

Report data Creative Commons License
This HTML file Creative Commons License