GENERAL INFO

Title: 000227139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClNO2
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: -1321.45751666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7215 0.2478 -0.4328 1.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5620 -113.7971 -129.8268 -5.3474 7.9127 0.5980

JOB |

Energies

Energy Value Units
SCF Done: -1321.45752626 Eh
Zero-point correction 0.287379 Eh
Thermal correction to Energy 0.307180 Eh
Thermal correction to Enthalpy 0.308124 Eh
Thermal correction to Gibbs Free Energy 0.236003 Eh
Sum of electronic and zero-point Energies -1321.170147 Eh
Sum of electronic and thermal Energies -1321.150347 Eh
Sum of electronic and thermal Enthalpies -1321.149402 Eh
Sum of electronic and thermal Free Energies -1321.221524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5948 -0.7071 0.4117 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8031 -111.5384 -130.1511 2.4901 -7.5496 -2.0538

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