GENERAL INFO

Title: 000230596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO2
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: -1279.84452219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 0.7173 -0.2366 1.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3129 -102.3507 -125.0493 -6.2056 1.8366 -6.2446

JOB |

Energies

Energy Value Units
SCF Done: -1279.84452266 Eh
Zero-point correction 0.216183 Eh
Thermal correction to Energy 0.232185 Eh
Thermal correction to Enthalpy 0.233129 Eh
Thermal correction to Gibbs Free Energy 0.170124 Eh
Sum of electronic and zero-point Energies -1279.628340 Eh
Sum of electronic and thermal Energies -1279.612338 Eh
Sum of electronic and thermal Enthalpies -1279.611394 Eh
Sum of electronic and thermal Free Energies -1279.674399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6939 0.7398 -0.0011 1.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1923 -100.6981 -126.6445 -6.0080 0.0126 0.1785

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