GENERAL INFO

Title: 000151864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 3 O 4
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: -1352.78663184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0941 3.9059 -2.8164 4.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5597 -133.7051 -120.8790 9.3445 -11.9888 -9.7522

JOB |

Energies

Energy Value Units
SCF Done: -1352.78663535 Eh
Zero-point correction 0.272856 Eh
Thermal correction to Energy 0.292217 Eh
Thermal correction to Enthalpy 0.293161 Eh
Thermal correction to Gibbs Free Energy 0.223513 Eh
Sum of electronic and zero-point Energies -1352.513780 Eh
Sum of electronic and thermal Energies -1352.494419 Eh
Sum of electronic and thermal Enthalpies -1352.493474 Eh
Sum of electronic and thermal Free Energies -1352.563123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8180 -3.5284 -3.1740 4.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8056 -131.3830 -119.8549 15.3057 11.2969 10.1650

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