GENERAL INFO

Title: 000129752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 7 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: -1571.52992533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0759 1.3617 4.4111 6.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6343 -174.9017 -185.5538 24.5174 2.3615 8.7510

JOB |

Energies

Energy Value Units
SCF Done: -1571.52991440 Eh
Zero-point correction 0.430730 Eh
Thermal correction to Energy 0.462154 Eh
Thermal correction to Enthalpy 0.463098 Eh
Thermal correction to Gibbs Free Energy 0.360849 Eh
Sum of electronic and zero-point Energies -1571.099185 Eh
Sum of electronic and thermal Energies -1571.067761 Eh
Sum of electronic and thermal Enthalpies -1571.066817 Eh
Sum of electronic and thermal Free Energies -1571.169065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0913 1.3876 -4.3888 6.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2807 -174.5854 -185.5026 -24.5848 1.6097 -8.5056

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