GENERAL INFO

Title: 000131629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 6 O 11
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: -1928.79965439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7860 2.3822 6.3111 8.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6855 -189.2559 -216.2801 -19.4732 26.1932 -7.0933

JOB |

Energies

Energy Value Units
SCF Done: -1928.79963686 Eh
Zero-point correction 0.427892 Eh
Thermal correction to Energy 0.465108 Eh
Thermal correction to Enthalpy 0.466052 Eh
Thermal correction to Gibbs Free Energy 0.355085 Eh
Sum of electronic and zero-point Energies -1928.371745 Eh
Sum of electronic and thermal Energies -1928.334529 Eh
Sum of electronic and thermal Enthalpies -1928.333584 Eh
Sum of electronic and thermal Free Energies -1928.444552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8508 2.1246 6.3527 8.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1427 -187.6524 -216.1376 -18.6213 26.1309 -8.6251

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