GENERAL INFO

Title: 000131193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 6 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: -1554.50581416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3914 -5.1841 -8.5002 11.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2219 -192.8156 -190.7513 -58.3520 -15.9533 -1.8485

JOB |

Energies

Energy Value Units
SCF Done: -1554.50583328 Eh
Zero-point correction 0.436557 Eh
Thermal correction to Energy 0.467904 Eh
Thermal correction to Enthalpy 0.468848 Eh
Thermal correction to Gibbs Free Energy 0.366763 Eh
Sum of electronic and zero-point Energies -1554.069276 Eh
Sum of electronic and thermal Energies -1554.037930 Eh
Sum of electronic and thermal Enthalpies -1554.036985 Eh
Sum of electronic and thermal Free Energies -1554.139070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1954 -9.1706 -4.1369 11.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8523 -191.1874 -189.7108 -58.9004 17.9300 2.6150

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