GENERAL INFO

Title: 000001795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 7 O 1
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: -1347.32945732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1554 1.7238 0.5058 2.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9367 -127.6049 -124.4350 -7.9420 3.7223 -6.0751

JOB |

Energies

Energy Value Units
SCF Done: -1347.32941503 Eh
Zero-point correction 0.301208 Eh
Thermal correction to Energy 0.322726 Eh
Thermal correction to Enthalpy 0.323670 Eh
Thermal correction to Gibbs Free Energy 0.250143 Eh
Sum of electronic and zero-point Energies -1347.028207 Eh
Sum of electronic and thermal Energies -1347.006689 Eh
Sum of electronic and thermal Enthalpies -1347.005745 Eh
Sum of electronic and thermal Free Energies -1347.079272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0893 -1.2976 1.3494 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8902 -121.7384 -129.4139 -6.4924 -1.6681 3.8293

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