GENERAL INFO

Title: 000174245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 5 O 6
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: -1880.97544591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5875 1.3648 2.3315 13.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9752 -169.1633 -195.1385 -13.5568 2.1180 -5.8158

JOB |

Energies

Energy Value Units
SCF Done: -1880.97546357 Eh
Zero-point correction 0.369607 Eh
Thermal correction to Energy 0.399851 Eh
Thermal correction to Enthalpy 0.400795 Eh
Thermal correction to Gibbs Free Energy 0.305707 Eh
Sum of electronic and zero-point Energies -1880.605857 Eh
Sum of electronic and thermal Energies -1880.575612 Eh
Sum of electronic and thermal Enthalpies -1880.574668 Eh
Sum of electronic and thermal Free Energies -1880.669756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6510 -1.8098 -1.5228 13.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0618 -180.5564 -182.8936 11.2535 -8.1647 -14.7860

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