GENERAL INFO

Title: 000280059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClNO2
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: -1284.62720380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2374 1.5945 1.2502 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9897 -134.6347 -127.8367 -6.1505 -4.2272 9.7233

JOB |

Energies

Energy Value Units
SCF Done: -1284.62709894 Eh
Zero-point correction 0.306853 Eh
Thermal correction to Energy 0.324587 Eh
Thermal correction to Enthalpy 0.325531 Eh
Thermal correction to Gibbs Free Energy 0.259719 Eh
Sum of electronic and zero-point Energies -1284.320246 Eh
Sum of electronic and thermal Energies -1284.302512 Eh
Sum of electronic and thermal Enthalpies -1284.301568 Eh
Sum of electronic and thermal Free Energies -1284.367380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3851 -1.6456 0.3564 4.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9268 -125.4526 -135.1447 -6.8313 1.6619 -10.1718

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