GENERAL INFO

Title: 000147817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1225.59730880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9963 0.0058 0.3447 4.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4653 -145.9191 -172.6222 -8.1547 -12.0796 -4.8708

JOB |

Energies

Energy Value Units
SCF Done: -1225.59730628 Eh
Zero-point correction 0.440093 Eh
Thermal correction to Energy 0.467393 Eh
Thermal correction to Enthalpy 0.468337 Eh
Thermal correction to Gibbs Free Energy 0.379186 Eh
Sum of electronic and zero-point Energies -1225.157213 Eh
Sum of electronic and thermal Energies -1225.129914 Eh
Sum of electronic and thermal Enthalpies -1225.128969 Eh
Sum of electronic and thermal Free Energies -1225.218120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9931 0.0066 -0.3777 4.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6305 -145.7299 -172.9846 7.6405 12.2065 -4.4125

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