GENERAL INFO

Title: 000037757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 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: -1016.75325996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9407 0.9809 -2.1379 4.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2195 -82.8715 -92.4234 -1.6498 -0.7329 0.4828

JOB |

Energies

Energy Value Units
SCF Done: -1016.75325713 Eh
Zero-point correction 0.228400 Eh
Thermal correction to Energy 0.241605 Eh
Thermal correction to Enthalpy 0.242549 Eh
Thermal correction to Gibbs Free Energy 0.188567 Eh
Sum of electronic and zero-point Energies -1016.524857 Eh
Sum of electronic and thermal Energies -1016.511652 Eh
Sum of electronic and thermal Enthalpies -1016.510708 Eh
Sum of electronic and thermal Free Energies -1016.564690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0359 0.9170 1.9837 4.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8847 -82.8121 -92.4247 1.2821 -1.2951 -0.3057

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