GENERAL INFO

Title: 000151738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -1559.21701064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8513 -2.4424 2.0477 3.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8213 -157.0320 -147.3395 20.6389 18.3274 -5.4976

JOB |

Energies

Energy Value Units
SCF Done: -1559.21707101 Eh
Zero-point correction 0.219313 Eh
Thermal correction to Energy 0.239840 Eh
Thermal correction to Enthalpy 0.240784 Eh
Thermal correction to Gibbs Free Energy 0.167629 Eh
Sum of electronic and zero-point Energies -1558.997758 Eh
Sum of electronic and thermal Energies -1558.977231 Eh
Sum of electronic and thermal Enthalpies -1558.976287 Eh
Sum of electronic and thermal Free Energies -1559.049442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0272 -0.9839 -2.9763 3.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3038 -152.0431 -144.9377 -31.7417 5.6499 -1.2311

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