GENERAL INFO

Title: 000057011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 1 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: -1285.67744511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1886 -0.0393 -0.5582 4.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7027 -158.5419 -170.8412 2.3871 -0.4348 -1.7466

JOB |

Energies

Energy Value Units
SCF Done: -1285.67735715 Eh
Zero-point correction 0.465002 Eh
Thermal correction to Energy 0.492258 Eh
Thermal correction to Enthalpy 0.493202 Eh
Thermal correction to Gibbs Free Energy 0.402249 Eh
Sum of electronic and zero-point Energies -1285.212355 Eh
Sum of electronic and thermal Energies -1285.185099 Eh
Sum of electronic and thermal Enthalpies -1285.184155 Eh
Sum of electronic and thermal Free Energies -1285.275108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5508 2.2336 0.5128 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2180 -162.9547 -171.1212 -4.5773 -0.0006 -0.2701

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