GENERAL INFO

Title: 000011226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 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: -1172.71468652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1196 -0.2166 3.0119 3.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3093 -152.8053 -161.0270 1.8187 -1.1406 4.6952

JOB |

Energies

Energy Value Units
SCF Done: -1172.71458883 Eh
Zero-point correction 0.470711 Eh
Thermal correction to Energy 0.496873 Eh
Thermal correction to Enthalpy 0.497818 Eh
Thermal correction to Gibbs Free Energy 0.410484 Eh
Sum of electronic and zero-point Energies -1172.243878 Eh
Sum of electronic and thermal Energies -1172.217715 Eh
Sum of electronic and thermal Enthalpies -1172.216771 Eh
Sum of electronic and thermal Free Energies -1172.304105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1183 0.1801 3.0149 3.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4629 -151.7412 -161.9507 1.5729 -1.5338 3.3020

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