GENERAL INFO

Title: 000236654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClNO3
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: -1359.73559472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1140 1.5644 -1.4898 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0445 -129.2009 -137.8923 19.7860 -10.8134 8.8301

JOB |

Energies

Energy Value Units
SCF Done: -1359.73556353 Eh
Zero-point correction 0.307826 Eh
Thermal correction to Energy 0.328801 Eh
Thermal correction to Enthalpy 0.329745 Eh
Thermal correction to Gibbs Free Energy 0.253927 Eh
Sum of electronic and zero-point Energies -1359.427738 Eh
Sum of electronic and thermal Energies -1359.406763 Eh
Sum of electronic and thermal Enthalpies -1359.405818 Eh
Sum of electronic and thermal Free Energies -1359.481636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0313 -2.1863 -0.6302 3.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5632 -139.1020 -129.0575 21.3956 0.5389 -8.5838

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