GENERAL INFO

Title: 000092670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1955.91720141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9899 -1.3913 1.9511 17.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0667 -181.2106 -195.6123 12.0833 6.3931 -2.1113

JOB |

Energies

Energy Value Units
SCF Done: -1955.91721463 Eh
Zero-point correction 0.360962 Eh
Thermal correction to Energy 0.390959 Eh
Thermal correction to Enthalpy 0.391903 Eh
Thermal correction to Gibbs Free Energy 0.294064 Eh
Sum of electronic and zero-point Energies -1955.556253 Eh
Sum of electronic and thermal Energies -1955.526255 Eh
Sum of electronic and thermal Enthalpies -1955.525311 Eh
Sum of electronic and thermal Free Energies -1955.623150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8926 -2.0542 -2.2063 17.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6931 -181.9656 -195.3821 -13.2289 8.4580 -1.5679

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