GENERAL INFO

Title: 000111029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 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: -1739.43780114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0468 1.6678 -2.2025 4.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1894 -134.4129 -131.0793 -0.4277 3.3936 -9.1076

JOB |

Energies

Energy Value Units
SCF Done: -1739.43781477 Eh
Zero-point correction 0.223467 Eh
Thermal correction to Energy 0.239942 Eh
Thermal correction to Enthalpy 0.240886 Eh
Thermal correction to Gibbs Free Energy 0.177572 Eh
Sum of electronic and zero-point Energies -1739.214348 Eh
Sum of electronic and thermal Energies -1739.197873 Eh
Sum of electronic and thermal Enthalpies -1739.196929 Eh
Sum of electronic and thermal Free Energies -1739.260243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0995 -2.1169 1.6506 4.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4134 -129.1597 -135.6447 2.3826 -3.8102 -9.0534

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