GENERAL INFO

Title: 000273308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N5O4
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: -1351.33515610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9707 1.0204 0.8106 4.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9537 -193.9968 -166.0150 -30.1477 4.2209 8.2757

JOB |

Energies

Energy Value Units
SCF Done: -1351.33520323 Eh
Zero-point correction 0.456952 Eh
Thermal correction to Energy 0.485812 Eh
Thermal correction to Enthalpy 0.486757 Eh
Thermal correction to Gibbs Free Energy 0.394132 Eh
Sum of electronic and zero-point Energies -1350.878251 Eh
Sum of electronic and thermal Energies -1350.849391 Eh
Sum of electronic and thermal Enthalpies -1350.848447 Eh
Sum of electronic and thermal Free Energies -1350.941071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7313 -1.0539 1.5607 4.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4364 -166.7561 -165.2739 -24.7209 -4.5709 0.0443

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