GENERAL INFO

Title: 000050385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1186.31117861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.0140 1.9504 3.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3809 -165.6827 -155.9281 -0.0025 0.0023 1.5289

JOB |

Energies

Energy Value Units
SCF Done: -1186.31116665 Eh
Zero-point correction 0.417010 Eh
Thermal correction to Energy 0.439974 Eh
Thermal correction to Enthalpy 0.440918 Eh
Thermal correction to Gibbs Free Energy 0.364778 Eh
Sum of electronic and zero-point Energies -1185.894156 Eh
Sum of electronic and thermal Energies -1185.871193 Eh
Sum of electronic and thermal Enthalpies -1185.870249 Eh
Sum of electronic and thermal Free Energies -1185.946389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.0899 -1.8291 3.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3833 -165.5055 -156.2017 0.0019 0.0021 -1.8081

Report data Creative Commons License
This HTML file Creative Commons License