GENERAL INFO

Title: 000086106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53887
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: -1415.01519161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0152 0.8108 0.8538 1.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6027 -193.2843 -184.7063 4.5972 2.6711 14.2274

JOB |

Energies

Energy Value Units
SCF Done: -1415.01519441 Eh
Zero-point correction 0.462742 Eh
Thermal correction to Energy 0.491750 Eh
Thermal correction to Enthalpy 0.492694 Eh
Thermal correction to Gibbs Free Energy 0.401092 Eh
Sum of electronic and zero-point Energies -1414.552453 Eh
Sum of electronic and thermal Energies -1414.523444 Eh
Sum of electronic and thermal Enthalpies -1414.522500 Eh
Sum of electronic and thermal Free Energies -1414.614102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -0.7785 -0.8830 1.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7087 -194.1590 -183.7493 -5.4534 -2.2191 13.8513

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