GENERAL INFO

Title: 000127128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 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: -1414.80409391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4008 5.2566 3.5377 6.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9528 -184.7896 -185.1311 0.3338 -1.1188 4.1985

JOB |

Energies

Energy Value Units
SCF Done: -1414.80410644 Eh
Zero-point correction 0.461692 Eh
Thermal correction to Energy 0.491009 Eh
Thermal correction to Enthalpy 0.491953 Eh
Thermal correction to Gibbs Free Energy 0.396734 Eh
Sum of electronic and zero-point Energies -1414.342415 Eh
Sum of electronic and thermal Energies -1414.313097 Eh
Sum of electronic and thermal Enthalpies -1414.312153 Eh
Sum of electronic and thermal Free Energies -1414.407372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4813 5.1300 3.6874 6.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4282 -185.2018 -184.5321 1.0877 0.3992 4.3982

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