GENERAL INFO

Title: 000228183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO2
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: -1282.19029085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2227 -2.4438 -1.1180 5.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9601 -111.9101 -127.3936 14.1249 -2.9206 1.4457

JOB |

Energies

Energy Value Units
SCF Done: -1282.19028433 Eh
Zero-point correction 0.259168 Eh
Thermal correction to Energy 0.277174 Eh
Thermal correction to Enthalpy 0.278118 Eh
Thermal correction to Gibbs Free Energy 0.212156 Eh
Sum of electronic and zero-point Energies -1281.931117 Eh
Sum of electronic and thermal Energies -1281.913111 Eh
Sum of electronic and thermal Enthalpies -1281.912167 Eh
Sum of electronic and thermal Free Energies -1281.978128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3899 2.1120 0.9911 5.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4925 -110.4056 -127.5068 -13.5554 2.5342 2.0054

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