GENERAL INFO

Title: 000074520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 2 O 1
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: -1225.47027176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9271 -2.1060 -2.8336 7.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1793 -141.7307 -122.6896 -12.4365 -6.5479 -12.9409

JOB |

Energies

Energy Value Units
SCF Done: -1225.47023008 Eh
Zero-point correction 0.291732 Eh
Thermal correction to Energy 0.308375 Eh
Thermal correction to Enthalpy 0.309319 Eh
Thermal correction to Gibbs Free Energy 0.246835 Eh
Sum of electronic and zero-point Energies -1225.178499 Eh
Sum of electronic and thermal Energies -1225.161855 Eh
Sum of electronic and thermal Enthalpies -1225.160911 Eh
Sum of electronic and thermal Free Energies -1225.223395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2315 -3.7663 2.7269 7.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0568 -150.9122 -119.6492 7.4677 -2.5690 11.1472

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