GENERAL INFO

Title: 000254420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O7
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: -1335.98811596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0344 -2.4455 -1.8672 5.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2815 -152.8403 -164.5129 -3.0370 -1.4317 0.4420

JOB |

Energies

Energy Value Units
SCF Done: -1335.98802730 Eh
Zero-point correction 0.427766 Eh
Thermal correction to Energy 0.456727 Eh
Thermal correction to Enthalpy 0.457671 Eh
Thermal correction to Gibbs Free Energy 0.361839 Eh
Sum of electronic and zero-point Energies -1335.560261 Eh
Sum of electronic and thermal Energies -1335.531300 Eh
Sum of electronic and thermal Enthalpies -1335.530356 Eh
Sum of electronic and thermal Free Energies -1335.626189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8961 -2.3976 -2.1940 5.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6264 -153.4902 -164.4646 -4.4991 -3.2004 0.8100

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