GENERAL INFO

Title: 000132872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 4
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: -1241.04394336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6304 1.9832 0.2154 3.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9809 -98.5166 -104.5501 -4.7138 -2.3717 6.1444

JOB |

Energies

Energy Value Units
SCF Done: -1241.04392875 Eh
Zero-point correction 0.216344 Eh
Thermal correction to Energy 0.232666 Eh
Thermal correction to Enthalpy 0.233610 Eh
Thermal correction to Gibbs Free Energy 0.170114 Eh
Sum of electronic and zero-point Energies -1240.827585 Eh
Sum of electronic and thermal Energies -1240.811263 Eh
Sum of electronic and thermal Enthalpies -1240.810319 Eh
Sum of electronic and thermal Free Energies -1240.873815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3885 -2.2779 0.0793 3.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3690 -97.8804 -104.6071 -4.2327 2.1849 -6.2597

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