GENERAL INFO

Title: 000142372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1023.61557713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5313 -0.0415 -0.1560 1.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1264 -155.4620 -145.3406 -4.0119 8.5835 -5.3017

JOB |

Energies

Energy Value Units
SCF Done: -1023.61551971 Eh
Zero-point correction 0.480753 Eh
Thermal correction to Energy 0.507697 Eh
Thermal correction to Enthalpy 0.508641 Eh
Thermal correction to Gibbs Free Energy 0.417612 Eh
Sum of electronic and zero-point Energies -1023.134766 Eh
Sum of electronic and thermal Energies -1023.107823 Eh
Sum of electronic and thermal Enthalpies -1023.106879 Eh
Sum of electronic and thermal Free Energies -1023.197908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5314 -0.0075 -0.1562 1.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7847 -149.6496 -151.4092 -6.9430 -5.9038 7.1768

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