GENERAL INFO

Title: 000051574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 N 1 O 5
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: -1851.68595175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5687 2.6038 0.8034 5.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2327 -150.9777 -132.7821 -6.3011 2.2787 -3.3476

JOB |

Energies

Energy Value Units
SCF Done: -1851.68599684 Eh
Zero-point correction 0.220597 Eh
Thermal correction to Energy 0.241259 Eh
Thermal correction to Enthalpy 0.242203 Eh
Thermal correction to Gibbs Free Energy 0.168151 Eh
Sum of electronic and zero-point Energies -1851.465399 Eh
Sum of electronic and thermal Energies -1851.444738 Eh
Sum of electronic and thermal Enthalpies -1851.443793 Eh
Sum of electronic and thermal Free Energies -1851.517846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7076 2.4692 -0.1942 5.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5396 -151.8072 -133.0259 -3.4798 3.8135 4.2797

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