GENERAL INFO

Title: 000072479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 5 O 10
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: -1800.98161840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3929 2.5036 1.7928 13.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2304 -219.6239 -205.0967 -18.3745 -12.1942 5.1794

JOB |

Energies

Energy Value Units
SCF Done: -1800.98151103 Eh
Zero-point correction 0.458336 Eh
Thermal correction to Energy 0.492025 Eh
Thermal correction to Enthalpy 0.492969 Eh
Thermal correction to Gibbs Free Energy 0.387721 Eh
Sum of electronic and zero-point Energies -1800.523175 Eh
Sum of electronic and thermal Energies -1800.489486 Eh
Sum of electronic and thermal Enthalpies -1800.488542 Eh
Sum of electronic and thermal Free Energies -1800.593790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5294 -0.6279 -2.3245 13.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8978 -217.2677 -209.4647 4.0842 22.6760 -7.2376

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