GENERAL INFO

Title: 000191743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 5 O 8
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: -1763.62387005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8526 -4.5958 -0.5119 4.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3956 -206.2938 -211.3553 -32.9239 -17.5813 -1.9165

JOB |

Energies

Energy Value Units
SCF Done: -1763.62394065 Eh
Zero-point correction 0.445169 Eh
Thermal correction to Energy 0.478809 Eh
Thermal correction to Enthalpy 0.479753 Eh
Thermal correction to Gibbs Free Energy 0.372733 Eh
Sum of electronic and zero-point Energies -1763.178772 Eh
Sum of electronic and thermal Energies -1763.145131 Eh
Sum of electronic and thermal Enthalpies -1763.144187 Eh
Sum of electronic and thermal Free Energies -1763.251208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7782 4.6471 -0.2386 4.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4342 -208.4225 -211.5112 35.9189 11.4080 -4.0528

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