GENERAL INFO

Title: 000002809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1410.25650360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6362 -3.8062 -0.0875 4.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0749 -125.0340 -132.8935 15.9890 11.5809 -10.2380

JOB |

Energies

Energy Value Units
SCF Done: -1410.25654179 Eh
Zero-point correction 0.235918 Eh
Thermal correction to Energy 0.254212 Eh
Thermal correction to Enthalpy 0.255156 Eh
Thermal correction to Gibbs Free Energy 0.188319 Eh
Sum of electronic and zero-point Energies -1410.020624 Eh
Sum of electronic and thermal Energies -1410.002330 Eh
Sum of electronic and thermal Enthalpies -1410.001385 Eh
Sum of electronic and thermal Free Energies -1410.068223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7799 -2.6600 0.2802 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1570 -117.2626 -130.6536 11.8400 13.4159 -6.2584

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