GENERAL INFO

Title: 000066577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 1 O 1
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: -1587.93485851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1042 0.4018 -0.0005 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9358 -114.9863 -121.3094 15.9176 -0.0018 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1587.93490183 Eh
Zero-point correction 0.190676 Eh
Thermal correction to Energy 0.205642 Eh
Thermal correction to Enthalpy 0.206587 Eh
Thermal correction to Gibbs Free Energy 0.148045 Eh
Sum of electronic and zero-point Energies -1587.744226 Eh
Sum of electronic and thermal Energies -1587.729260 Eh
Sum of electronic and thermal Enthalpies -1587.728315 Eh
Sum of electronic and thermal Free Energies -1587.786857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0793 -0.6028 0.0005 4.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3674 -113.2157 -121.3103 -17.4066 0.0012 -0.0005

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