GENERAL INFO

Title: 000295267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O2
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: -1260.20662734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8107 -3.2841 0.3767 3.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3557 -108.0455 -124.3025 12.5079 -2.2268 -2.1139

JOB |

Energies

Energy Value Units
SCF Done: -1260.20667930 Eh
Zero-point correction 0.243832 Eh
Thermal correction to Energy 0.261015 Eh
Thermal correction to Enthalpy 0.261959 Eh
Thermal correction to Gibbs Free Energy 0.197213 Eh
Sum of electronic and zero-point Energies -1259.962847 Eh
Sum of electronic and thermal Energies -1259.945665 Eh
Sum of electronic and thermal Enthalpies -1259.944720 Eh
Sum of electronic and thermal Free Energies -1260.009467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7946 3.3140 0.0566 3.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6438 -108.9400 -124.5918 13.1605 0.0282 0.0612

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