GENERAL INFO

Title: 000009049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1160.39434244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8213 1.7789 0.4945 2.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6796 -103.1657 -102.2250 -1.3469 4.2392 -2.4142

JOB |

Energies

Energy Value Units
SCF Done: -1160.39429103 Eh
Zero-point correction 0.242569 Eh
Thermal correction to Energy 0.258364 Eh
Thermal correction to Enthalpy 0.259308 Eh
Thermal correction to Gibbs Free Energy 0.200158 Eh
Sum of electronic and zero-point Energies -1160.151723 Eh
Sum of electronic and thermal Energies -1160.135927 Eh
Sum of electronic and thermal Enthalpies -1160.134983 Eh
Sum of electronic and thermal Free Energies -1160.194133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8308 -1.6452 0.8277 2.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5920 -102.1659 -102.6924 -2.2280 -3.2884 2.4732

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