GENERAL INFO

Title: 000063417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1205.77636493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1674 -2.6324 1.8849 3.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4657 -148.6647 -163.6201 -3.4532 -0.3300 5.4963

JOB |

Energies

Energy Value Units
SCF Done: -1205.77651282 Eh
Zero-point correction 0.456189 Eh
Thermal correction to Energy 0.481725 Eh
Thermal correction to Enthalpy 0.482669 Eh
Thermal correction to Gibbs Free Energy 0.397743 Eh
Sum of electronic and zero-point Energies -1205.320324 Eh
Sum of electronic and thermal Energies -1205.294788 Eh
Sum of electronic and thermal Enthalpies -1205.293844 Eh
Sum of electronic and thermal Free Energies -1205.378770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1149 1.3225 1.9304 3.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3078 -156.4577 -163.9696 -12.9802 2.9251 -4.3923

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