GENERAL INFO

Title: 000149150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 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: -1519.97763021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2370 4.2954 -1.9136 5.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6706 -147.0186 -142.1206 32.8051 17.7803 -6.6559

JOB |

Energies

Energy Value Units
SCF Done: -1519.97762079 Eh
Zero-point correction 0.191829 Eh
Thermal correction to Energy 0.210596 Eh
Thermal correction to Enthalpy 0.211540 Eh
Thermal correction to Gibbs Free Energy 0.142778 Eh
Sum of electronic and zero-point Energies -1519.785792 Eh
Sum of electronic and thermal Energies -1519.767025 Eh
Sum of electronic and thermal Enthalpies -1519.766081 Eh
Sum of electronic and thermal Free Energies -1519.834843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2491 -2.4850 -3.9817 5.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4521 -147.0040 -138.9323 38.1150 0.4992 -1.1621

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