GENERAL INFO

Title: 000125240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 1 O 3
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: -1396.60696233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 -1.0141 -2.8224 3.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5103 -133.5910 -135.9339 29.3856 -6.2685 3.1487

JOB |

Energies

Energy Value Units
SCF Done: -1396.60693211 Eh
Zero-point correction 0.291360 Eh
Thermal correction to Energy 0.312477 Eh
Thermal correction to Enthalpy 0.313421 Eh
Thermal correction to Gibbs Free Energy 0.236184 Eh
Sum of electronic and zero-point Energies -1396.315572 Eh
Sum of electronic and thermal Energies -1396.294455 Eh
Sum of electronic and thermal Enthalpies -1396.293511 Eh
Sum of electronic and thermal Free Energies -1396.370748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1214 0.4796 -2.9654 3.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2136 -129.9764 -135.7194 28.0702 0.7705 -3.8955

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