GENERAL INFO

Title: 000289872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183049
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: -1391.96235418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8015 -5.3534 0.8666 5.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1236 -134.7420 -124.8464 4.5329 4.1252 2.2205

JOB |

Energies

Energy Value Units
SCF Done: -1391.96232576 Eh
Zero-point correction 0.215686 Eh
Thermal correction to Energy 0.233990 Eh
Thermal correction to Enthalpy 0.234934 Eh
Thermal correction to Gibbs Free Energy 0.165920 Eh
Sum of electronic and zero-point Energies -1391.746640 Eh
Sum of electronic and thermal Energies -1391.728336 Eh
Sum of electronic and thermal Enthalpies -1391.727392 Eh
Sum of electronic and thermal Free Energies -1391.796406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0631 -4.9177 -2.0541 5.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0709 -131.4956 -126.2114 -5.4269 3.6474 -4.3529

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