GENERAL INFO

Title: 000198239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1024.00006133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8167 -4.6115 -0.7267 14.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3982 -121.1324 -131.7902 17.4904 2.9773 -1.4624

JOB |

Energies

Energy Value Units
SCF Done: -1023.99990526 Eh
Zero-point correction 0.498903 Eh
Thermal correction to Energy 0.522800 Eh
Thermal correction to Enthalpy 0.523745 Eh
Thermal correction to Gibbs Free Energy 0.444879 Eh
Sum of electronic and zero-point Energies -1023.501002 Eh
Sum of electronic and thermal Energies -1023.477105 Eh
Sum of electronic and thermal Enthalpies -1023.476161 Eh
Sum of electronic and thermal Free Energies -1023.555027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3369 -3.1924 0.5054 13.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6708 -123.5063 -132.2220 -12.7370 2.1499 1.4781

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