GENERAL INFO

Title: 000056003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 3 O 4
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: -1470.20658760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1680 -1.7218 3.8790 7.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5535 -203.7226 -190.3724 0.6740 38.6253 -17.6652

JOB |

Energies

Energy Value Units
SCF Done: -1470.20646864 Eh
Zero-point correction 0.480505 Eh
Thermal correction to Energy 0.510140 Eh
Thermal correction to Enthalpy 0.511084 Eh
Thermal correction to Gibbs Free Energy 0.417051 Eh
Sum of electronic and zero-point Energies -1469.725964 Eh
Sum of electronic and thermal Energies -1469.696329 Eh
Sum of electronic and thermal Enthalpies -1469.695384 Eh
Sum of electronic and thermal Free Energies -1469.789418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2571 0.7090 4.0494 7.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8557 -216.0052 -180.1950 21.8173 30.1287 -1.1780

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