GENERAL INFO

Title: 000208707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 2 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: -2265.33797009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2358 3.8146 1.3169 5.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4815 -212.5592 -198.7218 -7.4490 -6.5683 -0.6539

JOB |

Energies

Energy Value Units
SCF Done: -2265.33788633 Eh
Zero-point correction 0.362449 Eh
Thermal correction to Energy 0.390558 Eh
Thermal correction to Enthalpy 0.391502 Eh
Thermal correction to Gibbs Free Energy 0.297996 Eh
Sum of electronic and zero-point Energies -2264.975437 Eh
Sum of electronic and thermal Energies -2264.947328 Eh
Sum of electronic and thermal Enthalpies -2264.946384 Eh
Sum of electronic and thermal Free Energies -2265.039890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1312 -3.7605 -1.7374 5.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4742 -206.9606 -204.6399 -12.4406 -1.2438 -6.6832

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