GENERAL INFO

Title: 000273367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25NO6
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: -1509.97604370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6363 -1.1140 2.4775 2.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6097 -168.3059 -177.9553 2.0818 2.6465 10.1039

JOB |

Energies

Energy Value Units
SCF Done: -1509.97599229 Eh
Zero-point correction 0.455415 Eh
Thermal correction to Energy 0.485906 Eh
Thermal correction to Enthalpy 0.486850 Eh
Thermal correction to Gibbs Free Energy 0.384233 Eh
Sum of electronic and zero-point Energies -1509.520577 Eh
Sum of electronic and thermal Energies -1509.490087 Eh
Sum of electronic and thermal Enthalpies -1509.489142 Eh
Sum of electronic and thermal Free Energies -1509.591760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 -0.1767 -2.6984 2.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8368 -173.5884 -184.6326 14.3654 0.5748 -1.6777

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