GENERAL INFO

Title: 000125362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1090.73291646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8300 4.8334 0.1511 4.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4867 -101.4439 -87.6208 -11.7094 -7.0502 -1.8970

JOB |

Energies

Energy Value Units
SCF Done: -1090.73293642 Eh
Zero-point correction 0.209598 Eh
Thermal correction to Energy 0.223843 Eh
Thermal correction to Enthalpy 0.224787 Eh
Thermal correction to Gibbs Free Energy 0.166275 Eh
Sum of electronic and zero-point Energies -1090.523338 Eh
Sum of electronic and thermal Energies -1090.509093 Eh
Sum of electronic and thermal Enthalpies -1090.508149 Eh
Sum of electronic and thermal Free Energies -1090.566662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9044 -4.8205 0.1330 4.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8359 -102.5834 -87.1536 13.6240 5.7851 -1.2207

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