GENERAL INFO

Title: 000281826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O7
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: -1387.64644007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5170 -0.9479 3.4076 5.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3728 -175.6594 -168.6509 13.1377 -9.5722 -3.9976

JOB |

Energies

Energy Value Units
SCF Done: -1387.64647429 Eh
Zero-point correction 0.377402 Eh
Thermal correction to Energy 0.405806 Eh
Thermal correction to Enthalpy 0.406750 Eh
Thermal correction to Gibbs Free Energy 0.316067 Eh
Sum of electronic and zero-point Energies -1387.269072 Eh
Sum of electronic and thermal Energies -1387.240669 Eh
Sum of electronic and thermal Enthalpies -1387.239724 Eh
Sum of electronic and thermal Free Energies -1387.330407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7402 -1.1004 -3.0385 5.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2993 -177.4013 -169.3052 9.6525 6.4237 -0.2163

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