GENERAL INFO

Title: 000178957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104276
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: -1669.59791635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9785 10.8139 0.7721 17.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7428 -228.4090 -199.8889 50.2458 8.7615 0.1046

JOB |

Energies

Energy Value Units
SCF Done: -1669.59781890 Eh
Zero-point correction 0.461451 Eh
Thermal correction to Energy 0.493451 Eh
Thermal correction to Enthalpy 0.494395 Eh
Thermal correction to Gibbs Free Energy 0.395793 Eh
Sum of electronic and zero-point Energies -1669.136368 Eh
Sum of electronic and thermal Energies -1669.104368 Eh
Sum of electronic and thermal Enthalpies -1669.103424 Eh
Sum of electronic and thermal Free Energies -1669.202026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1232 -10.5164 1.6958 17.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1910 -230.9221 -200.1472 45.9465 -11.2172 2.8884

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