GENERAL INFO

Title: 000149111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 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: -1871.92961729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3079 0.9649 -0.1812 7.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0560 -156.0914 -146.6180 -6.4035 1.4281 -2.8578

JOB |

Energies

Energy Value Units
SCF Done: -1871.92964390 Eh
Zero-point correction 0.272858 Eh
Thermal correction to Energy 0.293548 Eh
Thermal correction to Enthalpy 0.294493 Eh
Thermal correction to Gibbs Free Energy 0.219907 Eh
Sum of electronic and zero-point Energies -1871.656786 Eh
Sum of electronic and thermal Energies -1871.636095 Eh
Sum of electronic and thermal Enthalpies -1871.635151 Eh
Sum of electronic and thermal Free Energies -1871.709737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3039 -0.9821 -0.2248 7.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5489 -156.2283 -146.4460 -6.8622 -1.8331 2.5461

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