GENERAL INFO

Title: 000279622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O4
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: -1376.88662553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0013 2.0766 2.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0543 -172.8177 -183.1587 11.8139 -0.0108 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -1376.88661464 Eh
Zero-point correction 0.457460 Eh
Thermal correction to Energy 0.486102 Eh
Thermal correction to Enthalpy 0.487046 Eh
Thermal correction to Gibbs Free Energy 0.394207 Eh
Sum of electronic and zero-point Energies -1376.429155 Eh
Sum of electronic and thermal Energies -1376.400513 Eh
Sum of electronic and thermal Enthalpies -1376.399568 Eh
Sum of electronic and thermal Free Energies -1376.492407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0001 2.0759 2.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5892 -175.2802 -183.1491 11.3638 0.0020 0.0022

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