GENERAL INFO

Title: 000019063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2 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: -1147.17591115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1351 2.5647 -1.8406 3.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2843 -102.8150 -109.1618 15.1547 -13.7682 3.9516

JOB |

Energies

Energy Value Units
SCF Done: -1147.17590218 Eh
Zero-point correction 0.245580 Eh
Thermal correction to Energy 0.262650 Eh
Thermal correction to Enthalpy 0.263594 Eh
Thermal correction to Gibbs Free Energy 0.197874 Eh
Sum of electronic and zero-point Energies -1146.930322 Eh
Sum of electronic and thermal Energies -1146.913252 Eh
Sum of electronic and thermal Enthalpies -1146.912308 Eh
Sum of electronic and thermal Free Energies -1146.978028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5506 -3.2357 -0.6924 3.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6845 -101.8128 -101.5545 -19.8929 -2.4211 3.0343

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