GENERAL INFO

Title: 000294242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN2O2
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: -1222.16962640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2073 0.4868 0.4077 1.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7168 -108.4592 -117.1159 3.6773 2.6986 4.4500

JOB |

Energies

Energy Value Units
SCF Done: -1222.16955763 Eh
Zero-point correction 0.237913 Eh
Thermal correction to Energy 0.254857 Eh
Thermal correction to Enthalpy 0.255802 Eh
Thermal correction to Gibbs Free Energy 0.189232 Eh
Sum of electronic and zero-point Energies -1221.931645 Eh
Sum of electronic and thermal Energies -1221.914700 Eh
Sum of electronic and thermal Enthalpies -1221.913756 Eh
Sum of electronic and thermal Free Energies -1221.980326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2488 0.3235 0.4433 1.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3157 -109.9546 -116.4171 2.8169 3.2321 4.6468

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