GENERAL INFO

Title: 000121898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 8 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: -1626.96757396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3237 0.4602 4.6051 6.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3598 -166.0058 -198.2066 -11.9161 1.6137 -5.2238

JOB |

Energies

Energy Value Units
SCF Done: -1626.96758352 Eh
Zero-point correction 0.464011 Eh
Thermal correction to Energy 0.496724 Eh
Thermal correction to Enthalpy 0.497668 Eh
Thermal correction to Gibbs Free Energy 0.394908 Eh
Sum of electronic and zero-point Energies -1626.503573 Eh
Sum of electronic and thermal Energies -1626.470860 Eh
Sum of electronic and thermal Enthalpies -1626.469915 Eh
Sum of electronic and thermal Free Energies -1626.572676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2740 -0.4451 4.6522 6.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.5132 -165.2345 -197.9803 -10.0960 -1.9487 4.0527

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