GENERAL INFO

Title: 000299543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H27N3O4
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: -1470.19828627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2228 4.1990 -1.0469 6.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3289 -173.9105 -201.1747 2.9186 12.0742 13.4085

JOB |

Energies

Energy Value Units
SCF Done: -1470.19817846 Eh
Zero-point correction 0.477062 Eh
Thermal correction to Energy 0.508715 Eh
Thermal correction to Enthalpy 0.509659 Eh
Thermal correction to Gibbs Free Energy 0.410310 Eh
Sum of electronic and zero-point Energies -1469.721117 Eh
Sum of electronic and thermal Energies -1469.689463 Eh
Sum of electronic and thermal Enthalpies -1469.688519 Eh
Sum of electronic and thermal Free Energies -1469.787868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5708 -4.8563 -1.2461 6.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9399 -174.5245 -200.9141 4.1058 -6.6030 -14.7725

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