GENERAL INFO

Title: 000148438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 3 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: -1501.34513657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5804 -0.1501 1.8106 1.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9162 -116.6264 -139.3196 -17.3949 1.4046 9.7579

JOB |

Energies

Energy Value Units
SCF Done: -1501.34511318 Eh
Zero-point correction 0.227590 Eh
Thermal correction to Energy 0.246772 Eh
Thermal correction to Enthalpy 0.247716 Eh
Thermal correction to Gibbs Free Energy 0.178945 Eh
Sum of electronic and zero-point Energies -1501.117523 Eh
Sum of electronic and thermal Energies -1501.098341 Eh
Sum of electronic and thermal Enthalpies -1501.097397 Eh
Sum of electronic and thermal Free Energies -1501.166169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0767 0.2860 1.8839 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3775 -111.6109 -140.2406 0.2939 5.0287 -8.7444

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