GENERAL INFO

Title: 000001404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 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: -1708.45100060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2906 -10.3538 4.6972 12.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7858 -172.5371 -205.2582 3.2755 2.4011 -19.8346

JOB |

Energies

Energy Value Units
SCF Done: -1708.45107270 Eh
Zero-point correction 0.429212 Eh
Thermal correction to Energy 0.461261 Eh
Thermal correction to Enthalpy 0.462205 Eh
Thermal correction to Gibbs Free Energy 0.364039 Eh
Sum of electronic and zero-point Energies -1708.021860 Eh
Sum of electronic and thermal Energies -1707.989812 Eh
Sum of electronic and thermal Enthalpies -1707.988868 Eh
Sum of electronic and thermal Free Energies -1708.087034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6857 11.9774 4.7475 12.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8069 -175.8518 -206.5019 8.7712 4.4350 18.1766

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