GENERAL INFO

Title: 000276848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N2O8
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: -1714.07682054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -12.4190 0.0019 12.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4302 -212.1958 -210.0253 0.0010 2.5499 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1714.07681265 Eh
Zero-point correction 0.451346 Eh
Thermal correction to Energy 0.486149 Eh
Thermal correction to Enthalpy 0.487093 Eh
Thermal correction to Gibbs Free Energy 0.379452 Eh
Sum of electronic and zero-point Energies -1713.625467 Eh
Sum of electronic and thermal Energies -1713.590664 Eh
Sum of electronic and thermal Enthalpies -1713.589720 Eh
Sum of electronic and thermal Free Energies -1713.697361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -12.4190 -0.0004 12.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5780 -211.4802 -209.8778 -0.0011 3.0359 0.0013

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