GENERAL INFO

Title: 000277796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177459
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: -1354.99512612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3286 -4.0297 1.1442 5.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9954 -133.0563 -129.3107 3.5071 -4.2018 3.3140

JOB |

Energies

Energy Value Units
SCF Done: -1354.99513777 Eh
Zero-point correction 0.219873 Eh
Thermal correction to Energy 0.237202 Eh
Thermal correction to Enthalpy 0.238146 Eh
Thermal correction to Gibbs Free Energy 0.172443 Eh
Sum of electronic and zero-point Energies -1354.775265 Eh
Sum of electronic and thermal Energies -1354.757936 Eh
Sum of electronic and thermal Enthalpies -1354.756991 Eh
Sum of electronic and thermal Free Energies -1354.822695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6975 -3.8231 0.5725 5.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1227 -131.6222 -128.5264 5.6426 -2.7070 2.2509

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