GENERAL INFO

Title: 000100269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 4 O 9
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: -2052.44907062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2564 -4.6674 1.2565 6.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0551 -200.2265 -195.9731 -7.4484 -10.6088 -3.5574

JOB |

Energies

Energy Value Units
SCF Done: -2052.44908730 Eh
Zero-point correction 0.390933 Eh
Thermal correction to Energy 0.422476 Eh
Thermal correction to Enthalpy 0.423420 Eh
Thermal correction to Gibbs Free Energy 0.320337 Eh
Sum of electronic and zero-point Energies -2052.058154 Eh
Sum of electronic and thermal Energies -2052.026612 Eh
Sum of electronic and thermal Enthalpies -2052.025667 Eh
Sum of electronic and thermal Free Energies -2052.128751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1872 -4.5386 1.8278 6.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8366 -198.9060 -194.3030 -7.1951 -8.2638 -2.7314

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