GENERAL INFO

Title: 000032917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 3
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: -1165.81735706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9182 -5.7648 0.6140 6.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6772 -93.1806 -104.4575 -4.2496 0.0796 -1.0077

JOB |

Energies

Energy Value Units
SCF Done: -1165.81735049 Eh
Zero-point correction 0.210018 Eh
Thermal correction to Energy 0.226628 Eh
Thermal correction to Enthalpy 0.227572 Eh
Thermal correction to Gibbs Free Energy 0.164202 Eh
Sum of electronic and zero-point Energies -1165.607333 Eh
Sum of electronic and thermal Energies -1165.590722 Eh
Sum of electronic and thermal Enthalpies -1165.589778 Eh
Sum of electronic and thermal Free Energies -1165.653149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6417 -5.9749 -0.0013 6.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5017 -90.5860 -104.5356 -2.9004 0.0848 0.0300

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