GENERAL INFO

Title: 000131321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1631.82253961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6913 5.1962 4.3821 12.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6903 -199.1611 -198.0159 6.6693 -8.6470 4.5259

JOB |

Energies

Energy Value Units
SCF Done: -1631.82254414 Eh
Zero-point correction 0.473403 Eh
Thermal correction to Energy 0.505112 Eh
Thermal correction to Enthalpy 0.506056 Eh
Thermal correction to Gibbs Free Energy 0.405432 Eh
Sum of electronic and zero-point Energies -1631.349141 Eh
Sum of electronic and thermal Energies -1631.317432 Eh
Sum of electronic and thermal Enthalpies -1631.316488 Eh
Sum of electronic and thermal Free Energies -1631.417113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5042 -6.9531 1.3497 12.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0702 -195.7908 -200.8722 -1.6557 19.2777 -2.6913

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