GENERAL INFO

Title: 000182319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 3 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: -1202.52880021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6591 3.9455 -1.1757 4.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9138 -112.6843 -111.7869 10.8840 1.1597 3.8292

JOB |

Energies

Energy Value Units
SCF Done: -1202.52883580 Eh
Zero-point correction 0.263900 Eh
Thermal correction to Energy 0.282002 Eh
Thermal correction to Enthalpy 0.282946 Eh
Thermal correction to Gibbs Free Energy 0.215166 Eh
Sum of electronic and zero-point Energies -1202.264936 Eh
Sum of electronic and thermal Energies -1202.246834 Eh
Sum of electronic and thermal Enthalpies -1202.245890 Eh
Sum of electronic and thermal Free Energies -1202.313670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8661 -3.9930 -0.8305 4.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2828 -113.6942 -111.2991 13.0502 -1.6837 -4.3181

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