GENERAL INFO

Title: 000044699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 1 N 2 O 3
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: -1146.27514343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7879 -0.3122 -1.8771 4.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5407 -111.7954 -94.1307 3.7098 20.9998 2.5243

JOB |

Energies

Energy Value Units
SCF Done: -1146.27518986 Eh
Zero-point correction 0.239169 Eh
Thermal correction to Energy 0.255342 Eh
Thermal correction to Enthalpy 0.256286 Eh
Thermal correction to Gibbs Free Energy 0.193144 Eh
Sum of electronic and zero-point Energies -1146.036021 Eh
Sum of electronic and thermal Energies -1146.019848 Eh
Sum of electronic and thermal Enthalpies -1146.018903 Eh
Sum of electronic and thermal Free Energies -1146.082046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8660 0.4878 -1.6692 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4994 -110.3359 -93.4985 6.5243 -19.2565 -5.7873

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