GENERAL INFO

Title: 000178897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 N 2 O 4
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: -1523.45050111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4944 1.5856 0.9405 3.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6075 -124.0876 -138.4775 -0.1867 8.9932 -11.2732

JOB |

Energies

Energy Value Units
SCF Done: -1523.45051651 Eh
Zero-point correction 0.244663 Eh
Thermal correction to Energy 0.265273 Eh
Thermal correction to Enthalpy 0.266217 Eh
Thermal correction to Gibbs Free Energy 0.192388 Eh
Sum of electronic and zero-point Energies -1523.205853 Eh
Sum of electronic and thermal Energies -1523.185244 Eh
Sum of electronic and thermal Enthalpies -1523.184300 Eh
Sum of electronic and thermal Free Energies -1523.258128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6143 1.0283 1.2199 3.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0295 -119.5928 -143.1837 -0.0422 8.1804 -7.3228

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