GENERAL INFO

Title: 000056613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 2 O 3
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: -1296.10722040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1556 1.1972 -1.4721 1.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8380 -124.9751 -123.3119 1.5773 -7.8028 -4.0173

JOB |

Energies

Energy Value Units
SCF Done: -1296.10723115 Eh
Zero-point correction 0.218427 Eh
Thermal correction to Energy 0.235564 Eh
Thermal correction to Enthalpy 0.236508 Eh
Thermal correction to Gibbs Free Energy 0.170668 Eh
Sum of electronic and zero-point Energies -1295.888804 Eh
Sum of electronic and thermal Energies -1295.871668 Eh
Sum of electronic and thermal Enthalpies -1295.870723 Eh
Sum of electronic and thermal Free Energies -1295.936563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3309 -1.3801 -1.2696 1.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6050 -123.2905 -119.7814 1.9447 8.5039 5.8126

Report data Creative Commons License
This HTML file Creative Commons License