GENERAL INFO

Title: 000179736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 2
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: -1091.93132723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8742 -3.1944 0.7576 4.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2778 -100.3734 -94.9205 -1.0666 1.3507 -3.3180

JOB |

Energies

Energy Value Units
SCF Done: -1091.93128028 Eh
Zero-point correction 0.230052 Eh
Thermal correction to Energy 0.245780 Eh
Thermal correction to Enthalpy 0.246725 Eh
Thermal correction to Gibbs Free Energy 0.184606 Eh
Sum of electronic and zero-point Energies -1091.701228 Eh
Sum of electronic and thermal Energies -1091.685500 Eh
Sum of electronic and thermal Enthalpies -1091.684556 Eh
Sum of electronic and thermal Free Energies -1091.746674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0108 -2.7146 -1.6132 4.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0968 -102.3097 -93.1140 -0.2171 2.2038 1.7138

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