GENERAL INFO

Title: 000182290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 6 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: -1669.61110816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3333 8.0410 7.8367 13.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1993 -220.9944 -225.3007 -6.0849 5.1809 -28.0694

JOB |

Energies

Energy Value Units
SCF Done: -1669.61103379 Eh
Zero-point correction 0.462059 Eh
Thermal correction to Energy 0.493349 Eh
Thermal correction to Enthalpy 0.494294 Eh
Thermal correction to Gibbs Free Energy 0.395384 Eh
Sum of electronic and zero-point Energies -1669.148975 Eh
Sum of electronic and thermal Energies -1669.117684 Eh
Sum of electronic and thermal Enthalpies -1669.116740 Eh
Sum of electronic and thermal Free Energies -1669.215650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5558 -12.0219 -2.1132 13.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2819 -239.6662 -201.1308 -1.4909 -8.0439 -15.5080

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