GENERAL INFO

Title: 000055564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1 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: -1356.15459970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2743 0.4299 1.2231 1.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0166 -118.3797 -128.4286 16.3272 -1.8885 3.2045

JOB |

Energies

Energy Value Units
SCF Done: -1356.15459013 Eh
Zero-point correction 0.241725 Eh
Thermal correction to Energy 0.259720 Eh
Thermal correction to Enthalpy 0.260665 Eh
Thermal correction to Gibbs Free Energy 0.191975 Eh
Sum of electronic and zero-point Energies -1355.912866 Eh
Sum of electronic and thermal Energies -1355.894870 Eh
Sum of electronic and thermal Enthalpies -1355.893925 Eh
Sum of electronic and thermal Free Energies -1355.962615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2518 0.4228 1.2303 1.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7020 -116.8758 -128.3192 15.2663 -2.1615 3.4076

Report data Creative Commons License
This HTML file Creative Commons License