GENERAL INFO

Title: 000028977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1226.81004378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7022 -0.5566 -1.2850 2.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5391 -169.4239 -163.4570 14.0459 -0.2832 6.1287

JOB |

Energies

Energy Value Units
SCF Done: -1226.81001230 Eh
Zero-point correction 0.461555 Eh
Thermal correction to Energy 0.490082 Eh
Thermal correction to Enthalpy 0.491027 Eh
Thermal correction to Gibbs Free Energy 0.397850 Eh
Sum of electronic and zero-point Energies -1226.348457 Eh
Sum of electronic and thermal Energies -1226.319930 Eh
Sum of electronic and thermal Enthalpies -1226.318986 Eh
Sum of electronic and thermal Free Energies -1226.412162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6661 -0.9373 1.0974 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3523 -164.4756 -166.3450 -15.9867 -3.9837 -6.5157

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