GENERAL INFO

Title: 000128492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 O 8
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: -1633.31014333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7364 -2.6141 -0.8796 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8931 -199.7386 -195.3758 3.0843 40.8373 8.8623

JOB |

Energies

Energy Value Units
SCF Done: -1633.31013419 Eh
Zero-point correction 0.437192 Eh
Thermal correction to Energy 0.469116 Eh
Thermal correction to Enthalpy 0.470061 Eh
Thermal correction to Gibbs Free Energy 0.368372 Eh
Sum of electronic and zero-point Energies -1632.872943 Eh
Sum of electronic and thermal Energies -1632.841018 Eh
Sum of electronic and thermal Enthalpies -1632.840074 Eh
Sum of electronic and thermal Free Energies -1632.941763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8149 2.5156 -0.7320 5.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0036 -199.8439 -194.1778 3.3700 -39.2879 -10.0484

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