GENERAL INFO

Title: 000043281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -1186.67583263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5063 2.2351 -2.1173 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8163 -115.0983 -99.7014 5.3840 -3.7375 -6.5438

JOB |

Energies

Energy Value Units
SCF Done: -1186.67575203 Eh
Zero-point correction 0.292549 Eh
Thermal correction to Energy 0.310186 Eh
Thermal correction to Enthalpy 0.311130 Eh
Thermal correction to Gibbs Free Energy 0.241205 Eh
Sum of electronic and zero-point Energies -1186.383203 Eh
Sum of electronic and thermal Energies -1186.365566 Eh
Sum of electronic and thermal Enthalpies -1186.364622 Eh
Sum of electronic and thermal Free Energies -1186.434547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3326 -2.3615 -2.0969 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9415 -114.9501 -99.8037 4.5074 4.9584 6.6360

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