GENERAL INFO

Title: 000192493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 O 3
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: -1339.81536543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5327 -1.5939 -2.0629 4.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7544 -164.1072 -178.3078 -12.1989 7.5554 2.3562

JOB |

Energies

Energy Value Units
SCF Done: -1339.81533918 Eh
Zero-point correction 0.458637 Eh
Thermal correction to Energy 0.487149 Eh
Thermal correction to Enthalpy 0.488094 Eh
Thermal correction to Gibbs Free Energy 0.394673 Eh
Sum of electronic and zero-point Energies -1339.356702 Eh
Sum of electronic and thermal Energies -1339.328190 Eh
Sum of electronic and thermal Enthalpies -1339.327246 Eh
Sum of electronic and thermal Free Energies -1339.420666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5619 -1.5812 2.0227 4.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1867 -164.7859 -178.7092 11.9412 8.5745 -2.0099

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