GENERAL INFO

Title: 000152646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 5 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: -1538.10615941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3837 1.6469 -4.4393 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5680 -146.2031 -195.2862 -4.9963 -0.9103 -14.6238

JOB |

Energies

Energy Value Units
SCF Done: -1538.10614047 Eh
Zero-point correction 0.431038 Eh
Thermal correction to Energy 0.461264 Eh
Thermal correction to Enthalpy 0.462208 Eh
Thermal correction to Gibbs Free Energy 0.367878 Eh
Sum of electronic and zero-point Energies -1537.675102 Eh
Sum of electronic and thermal Energies -1537.644877 Eh
Sum of electronic and thermal Enthalpies -1537.643933 Eh
Sum of electronic and thermal Free Energies -1537.738263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6809 2.4831 4.3721 5.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7798 -152.2631 -196.6802 21.1395 2.0218 11.3751

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