GENERAL INFO

Title: 000190395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Cl 1 N 5
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: -1163.99179560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4175 -4.1092 0.7199 6.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1472 -106.1005 -109.2617 18.8028 2.6829 5.3183

JOB |

Energies

Energy Value Units
SCF Done: -1163.99178447 Eh
Zero-point correction 0.310004 Eh
Thermal correction to Energy 0.329467 Eh
Thermal correction to Enthalpy 0.330411 Eh
Thermal correction to Gibbs Free Energy 0.258609 Eh
Sum of electronic and zero-point Energies -1163.681780 Eh
Sum of electronic and thermal Energies -1163.662317 Eh
Sum of electronic and thermal Enthalpies -1163.661373 Eh
Sum of electronic and thermal Free Energies -1163.733176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1137 3.0007 1.3259 6.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4383 -97.1886 -111.1505 13.7874 1.0958 -2.9040

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