GENERAL INFO

Title: 000273313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N3O8
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: -1538.84916491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0928 -2.2395 -4.0970 4.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6239 -178.8589 -190.3160 -22.5762 -3.2223 -0.7570

JOB |

Energies

Energy Value Units
SCF Done: -1538.84909604 Eh
Zero-point correction 0.394721 Eh
Thermal correction to Energy 0.424065 Eh
Thermal correction to Enthalpy 0.425009 Eh
Thermal correction to Gibbs Free Energy 0.327545 Eh
Sum of electronic and zero-point Energies -1538.454375 Eh
Sum of electronic and thermal Energies -1538.425031 Eh
Sum of electronic and thermal Enthalpies -1538.424087 Eh
Sum of electronic and thermal Free Energies -1538.521551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 -3.2651 -3.3152 4.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5462 -186.2388 -188.1255 -23.2131 3.1605 -3.2089

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