GENERAL INFO

Title: 000250178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO
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: -1016.80483618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7839 0.8931 1.2549 2.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6281 -86.5601 -91.7103 2.2748 6.8973 2.1921

JOB |

Energies

Energy Value Units
SCF Done: -1016.80489491 Eh
Zero-point correction 0.227244 Eh
Thermal correction to Energy 0.241534 Eh
Thermal correction to Enthalpy 0.242478 Eh
Thermal correction to Gibbs Free Energy 0.183198 Eh
Sum of electronic and zero-point Energies -1016.577651 Eh
Sum of electronic and thermal Energies -1016.563361 Eh
Sum of electronic and thermal Enthalpies -1016.562416 Eh
Sum of electronic and thermal Free Energies -1016.621697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7958 0.1497 -1.5190 2.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7461 -88.7036 -90.6466 1.2247 6.5674 -4.4999

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