GENERAL INFO

Title: 000134675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 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: -1097.56522820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2790 0.6809 1.3491 1.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7490 -155.6711 -145.2520 -1.5244 1.8839 0.1411

JOB |

Energies

Energy Value Units
SCF Done: -1097.56514801 Eh
Zero-point correction 0.465523 Eh
Thermal correction to Energy 0.489080 Eh
Thermal correction to Enthalpy 0.490024 Eh
Thermal correction to Gibbs Free Energy 0.412224 Eh
Sum of electronic and zero-point Energies -1097.099625 Eh
Sum of electronic and thermal Energies -1097.076068 Eh
Sum of electronic and thermal Enthalpies -1097.075124 Eh
Sum of electronic and thermal Free Energies -1097.152924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2912 0.4597 -1.4371 1.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4261 -154.8776 -145.3391 2.6930 1.2871 1.3132

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