GENERAL INFO

Title: 000288738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O7
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: -1333.58214494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 -0.2623 -2.1053 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2940 -154.5154 -162.9065 19.1874 -12.5123 0.8628

JOB |

Energies

Energy Value Units
SCF Done: -1333.58218930 Eh
Zero-point correction 0.381472 Eh
Thermal correction to Energy 0.409488 Eh
Thermal correction to Enthalpy 0.410433 Eh
Thermal correction to Gibbs Free Energy 0.322339 Eh
Sum of electronic and zero-point Energies -1333.200717 Eh
Sum of electronic and thermal Energies -1333.172701 Eh
Sum of electronic and thermal Enthalpies -1333.171757 Eh
Sum of electronic and thermal Free Energies -1333.259850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2318 -0.4386 -2.0717 2.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2923 -153.8043 -162.9414 18.4100 -14.2368 -0.1917

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