GENERAL INFO

Title: 000059396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Cl 1 N 2 O 1
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: -1336.03570356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7566 5.1081 0.5441 5.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1288 -129.3918 -138.5163 16.0271 -1.4510 -1.3076

JOB |

Energies

Energy Value Units
SCF Done: -1336.03571489 Eh
Zero-point correction 0.239608 Eh
Thermal correction to Energy 0.256489 Eh
Thermal correction to Enthalpy 0.257433 Eh
Thermal correction to Gibbs Free Energy 0.192299 Eh
Sum of electronic and zero-point Energies -1335.796107 Eh
Sum of electronic and thermal Energies -1335.779226 Eh
Sum of electronic and thermal Enthalpies -1335.778282 Eh
Sum of electronic and thermal Free Energies -1335.843416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8732 5.0672 -0.5371 5.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4602 -126.9333 -138.7193 -14.5401 0.2412 1.0210

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