GENERAL INFO

Title: 000097228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 8 O 5
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: -1626.80067990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4404 2.9556 -4.6227 7.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3945 -191.0454 -206.1657 -15.2480 -20.3277 1.9508

JOB |

Energies

Energy Value Units
SCF Done: -1626.80062525 Eh
Zero-point correction 0.446595 Eh
Thermal correction to Energy 0.478547 Eh
Thermal correction to Enthalpy 0.479492 Eh
Thermal correction to Gibbs Free Energy 0.378012 Eh
Sum of electronic and zero-point Energies -1626.354030 Eh
Sum of electronic and thermal Energies -1626.322078 Eh
Sum of electronic and thermal Enthalpies -1626.321134 Eh
Sum of electronic and thermal Free Energies -1626.422614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4361 -3.2498 4.4264 7.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9343 -191.8013 -205.7842 13.3587 20.4261 2.6901

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