GENERAL INFO

Title: 000255602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO3
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: -1354.94931469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2396 -0.4711 -0.0037 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3925 -134.3757 -125.5873 13.5500 4.9688 -1.5224

JOB |

Energies

Energy Value Units
SCF Done: -1354.94932509 Eh
Zero-point correction 0.218243 Eh
Thermal correction to Energy 0.235605 Eh
Thermal correction to Enthalpy 0.236549 Eh
Thermal correction to Gibbs Free Energy 0.170179 Eh
Sum of electronic and zero-point Energies -1354.731082 Eh
Sum of electronic and thermal Energies -1354.713720 Eh
Sum of electronic and thermal Enthalpies -1354.712776 Eh
Sum of electronic and thermal Free Energies -1354.779146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2158 0.6125 -0.0339 3.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9397 -133.4051 -125.4033 -14.6665 -3.8855 -0.6413

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