GENERAL INFO

Title: 000045129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28407
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: -1097.57598314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3967 -0.2079 -0.9304 1.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9270 -150.7615 -147.2681 4.6632 -2.4506 4.2137

JOB |

Energies

Energy Value Units
SCF Done: -1097.57596313 Eh
Zero-point correction 0.466652 Eh
Thermal correction to Energy 0.491049 Eh
Thermal correction to Enthalpy 0.491993 Eh
Thermal correction to Gibbs Free Energy 0.409084 Eh
Sum of electronic and zero-point Energies -1097.109311 Eh
Sum of electronic and thermal Energies -1097.084914 Eh
Sum of electronic and thermal Enthalpies -1097.083970 Eh
Sum of electronic and thermal Free Energies -1097.166879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4188 -0.5844 -0.7083 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1084 -146.2758 -152.0392 2.4841 -4.2520 3.8330

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