GENERAL INFO

Title: 000054359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 2 O 1
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: -1151.38248828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4457 4.4621 0.5807 5.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0028 -181.8927 -170.8565 -19.2912 5.0663 12.2981

JOB |

Energies

Energy Value Units
SCF Done: -1151.38249462 Eh
Zero-point correction 0.446867 Eh
Thermal correction to Energy 0.470097 Eh
Thermal correction to Enthalpy 0.471041 Eh
Thermal correction to Gibbs Free Energy 0.392689 Eh
Sum of electronic and zero-point Energies -1150.935628 Eh
Sum of electronic and thermal Energies -1150.912398 Eh
Sum of electronic and thermal Enthalpies -1150.911454 Eh
Sum of electronic and thermal Free Energies -1150.989805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2484 -4.5897 0.3302 5.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2695 -182.4102 -172.2293 -18.8188 -5.1489 -13.3088

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