GENERAL INFO

Title: 000112349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 5 O 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: -1805.84921543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5190 -1.4561 1.9795 14.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5326 -178.8512 -174.1460 4.2271 3.4221 13.0609

JOB |

Energies

Energy Value Units
SCF Done: -1805.84922170 Eh
Zero-point correction 0.365328 Eh
Thermal correction to Energy 0.394612 Eh
Thermal correction to Enthalpy 0.395556 Eh
Thermal correction to Gibbs Free Energy 0.302144 Eh
Sum of electronic and zero-point Energies -1805.483893 Eh
Sum of electronic and thermal Energies -1805.454610 Eh
Sum of electronic and thermal Enthalpies -1805.453666 Eh
Sum of electronic and thermal Free Energies -1805.547077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4586 -1.9891 -1.9490 14.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1102 -177.1666 -176.1494 -4.2861 2.9246 -13.8173

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