GENERAL INFO

Title: 000289871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO4
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: -1391.96205235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1978 1.8584 0.7586 2.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4292 -135.0503 -124.1873 -14.2388 -1.5065 -1.1938

JOB |

Energies

Energy Value Units
SCF Done: -1391.96202538 Eh
Zero-point correction 0.215719 Eh
Thermal correction to Energy 0.233991 Eh
Thermal correction to Enthalpy 0.234935 Eh
Thermal correction to Gibbs Free Energy 0.166690 Eh
Sum of electronic and zero-point Energies -1391.746307 Eh
Sum of electronic and thermal Energies -1391.728035 Eh
Sum of electronic and thermal Enthalpies -1391.727090 Eh
Sum of electronic and thermal Free Energies -1391.795335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0628 -1.6930 -1.0941 2.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5006 -129.7067 -125.1310 18.3830 4.6516 -2.8158

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