GENERAL INFO

Title: 000022023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 2
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: -1150.45282891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4694 -2.3411 -0.8625 4.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1338 -143.9077 -165.0926 13.0836 4.9732 -2.0381

JOB |

Energies

Energy Value Units
SCF Done: -1150.45282155 Eh
Zero-point correction 0.438917 Eh
Thermal correction to Energy 0.463846 Eh
Thermal correction to Enthalpy 0.464790 Eh
Thermal correction to Gibbs Free Energy 0.382394 Eh
Sum of electronic and zero-point Energies -1150.013905 Eh
Sum of electronic and thermal Energies -1149.988975 Eh
Sum of electronic and thermal Enthalpies -1149.988031 Eh
Sum of electronic and thermal Free Energies -1150.070428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1579 -2.8786 -0.0206 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3471 -150.3792 -162.3291 -15.2462 0.8974 6.2162

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