GENERAL INFO

Title: 000147904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 6
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: -1447.37884988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 0.0156 -0.0100 0.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8177 -158.0391 -183.0965 14.2347 0.4142 0.3272

JOB |

Energies

Energy Value Units
SCF Done: -1447.37880281 Eh
Zero-point correction 0.464618 Eh
Thermal correction to Energy 0.497935 Eh
Thermal correction to Enthalpy 0.498879 Eh
Thermal correction to Gibbs Free Energy 0.393428 Eh
Sum of electronic and zero-point Energies -1446.914185 Eh
Sum of electronic and thermal Energies -1446.880868 Eh
Sum of electronic and thermal Enthalpies -1446.879924 Eh
Sum of electronic and thermal Free Energies -1446.985375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.0106 0.0153 0.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8452 -162.5921 -179.5195 -12.4729 5.2403 -8.5739

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