GENERAL INFO

Title: 000186169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1484.36098317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9297 -9.6564 1.0047 12.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0861 -125.0370 -137.6768 -1.2683 -0.9602 0.7215

JOB |

Energies

Energy Value Units
SCF Done: -1484.36093133 Eh
Zero-point correction 0.231252 Eh
Thermal correction to Energy 0.250835 Eh
Thermal correction to Enthalpy 0.251779 Eh
Thermal correction to Gibbs Free Energy 0.180716 Eh
Sum of electronic and zero-point Energies -1484.129679 Eh
Sum of electronic and thermal Energies -1484.110096 Eh
Sum of electronic and thermal Enthalpies -1484.109152 Eh
Sum of electronic and thermal Free Energies -1484.180216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5621 9.9975 -0.0225 12.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9612 -121.5352 -137.4193 -0.4230 0.9801 2.1701

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