GENERAL INFO

Title: 000003950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1126.35333935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6618 -0.1781 0.8916 4.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2577 -109.7478 -93.3678 -0.8892 -0.2185 1.2139

JOB |

Energies

Energy Value Units
SCF Done: -1126.35326008 Eh
Zero-point correction 0.253306 Eh
Thermal correction to Energy 0.268248 Eh
Thermal correction to Enthalpy 0.269193 Eh
Thermal correction to Gibbs Free Energy 0.208465 Eh
Sum of electronic and zero-point Energies -1126.099954 Eh
Sum of electronic and thermal Energies -1126.085012 Eh
Sum of electronic and thermal Enthalpies -1126.084067 Eh
Sum of electronic and thermal Free Energies -1126.144795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6695 0.0466 0.8687 4.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8746 -109.7461 -93.2967 -0.8801 0.5893 0.1553

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