GENERAL INFO

Title: 000031911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 1
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: -1016.80275036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1335 0.3598 -1.8724 2.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6354 -88.1651 -93.3978 3.0576 1.2381 -6.4248

JOB |

Energies

Energy Value Units
SCF Done: -1016.80271189 Eh
Zero-point correction 0.227272 Eh
Thermal correction to Energy 0.241699 Eh
Thermal correction to Enthalpy 0.242643 Eh
Thermal correction to Gibbs Free Energy 0.182510 Eh
Sum of electronic and zero-point Energies -1016.575440 Eh
Sum of electronic and thermal Energies -1016.561013 Eh
Sum of electronic and thermal Enthalpies -1016.560069 Eh
Sum of electronic and thermal Free Energies -1016.620202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 0.8581 -1.7591 2.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6471 -85.8253 -96.4456 2.6749 2.6393 -4.0693

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