GENERAL INFO

Title: 000191846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1175.12936768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6830 2.2686 -2.1346 3.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3640 -148.9946 -172.5793 -0.2780 -0.3150 1.2955

JOB |

Energies

Energy Value Units
SCF Done: -1175.12924829 Eh
Zero-point correction 0.511006 Eh
Thermal correction to Energy 0.539349 Eh
Thermal correction to Enthalpy 0.540293 Eh
Thermal correction to Gibbs Free Energy 0.447571 Eh
Sum of electronic and zero-point Energies -1174.618242 Eh
Sum of electronic and thermal Energies -1174.589899 Eh
Sum of electronic and thermal Enthalpies -1174.588955 Eh
Sum of electronic and thermal Free Energies -1174.681678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8741 1.9961 2.3278 3.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6053 -149.7019 -172.8429 -0.5741 0.1884 0.4786

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