GENERAL INFO

Title: 000289852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28N2O4
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: -1416.21032043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -0.3339 0.0359 0.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3596 -208.0834 -187.4642 -1.5947 -30.5748 0.4795

JOB |

Energies

Energy Value Units
SCF Done: -1416.21031973 Eh
Zero-point correction 0.486461 Eh
Thermal correction to Energy 0.516907 Eh
Thermal correction to Enthalpy 0.517852 Eh
Thermal correction to Gibbs Free Energy 0.416353 Eh
Sum of electronic and zero-point Energies -1415.723859 Eh
Sum of electronic and thermal Energies -1415.693412 Eh
Sum of electronic and thermal Enthalpies -1415.692468 Eh
Sum of electronic and thermal Free Energies -1415.793967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 0.3341 0.0344 0.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4062 -208.1133 -187.4134 -1.4397 30.6517 -0.3857

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