GENERAL INFO

Title: 000005198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -1165.60630188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6545 0.3598 1.0745 4.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3780 -115.6486 -100.5155 -1.7098 0.7883 3.6815

JOB |

Energies

Energy Value Units
SCF Done: -1165.60624209 Eh
Zero-point correction 0.280781 Eh
Thermal correction to Energy 0.298078 Eh
Thermal correction to Enthalpy 0.299022 Eh
Thermal correction to Gibbs Free Energy 0.231843 Eh
Sum of electronic and zero-point Energies -1165.325461 Eh
Sum of electronic and thermal Energies -1165.308164 Eh
Sum of electronic and thermal Enthalpies -1165.307220 Eh
Sum of electronic and thermal Free Energies -1165.374399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6650 -0.4076 1.0106 4.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3037 -116.0715 -99.9514 -1.9821 -0.0520 -2.2453

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