GENERAL INFO

Title: 000101484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 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: -1294.14484662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0375 4.1874 -3.6074 8.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1117 -106.5726 -109.2809 8.8218 -7.5866 -8.2219

JOB |

Energies

Energy Value Units
SCF Done: -1294.14478119 Eh
Zero-point correction 0.203886 Eh
Thermal correction to Energy 0.220527 Eh
Thermal correction to Enthalpy 0.221471 Eh
Thermal correction to Gibbs Free Energy 0.157629 Eh
Sum of electronic and zero-point Energies -1293.940895 Eh
Sum of electronic and thermal Energies -1293.924254 Eh
Sum of electronic and thermal Enthalpies -1293.923310 Eh
Sum of electronic and thermal Free Energies -1293.987152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6010 2.7689 -3.8252 8.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3575 -109.9645 -108.3373 8.2975 -8.5022 -7.1729

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