GENERAL INFO

Title: 000192140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 1 N 3 O 11
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: -2151.13009720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6242 -3.0296 -1.1332 4.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6698 -196.1972 -195.8147 -2.0985 4.7955 -11.5493

JOB |

Energies

Energy Value Units
SCF Done: -2151.13005263 Eh
Zero-point correction 0.444720 Eh
Thermal correction to Energy 0.482288 Eh
Thermal correction to Enthalpy 0.483232 Eh
Thermal correction to Gibbs Free Energy 0.368769 Eh
Sum of electronic and zero-point Energies -2150.685333 Eh
Sum of electronic and thermal Energies -2150.647765 Eh
Sum of electronic and thermal Enthalpies -2150.646821 Eh
Sum of electronic and thermal Free Energies -2150.761283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5290 -2.5451 2.1611 4.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1700 -188.2517 -205.3864 8.2961 6.3636 5.9033

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