GENERAL INFO

Title: 000101900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1024.80509482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9383 0.7256 0.8147 6.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5914 -149.6812 -152.2631 -16.7684 -6.7263 -1.6397

JOB |

Energies

Energy Value Units
SCF Done: -1024.80511548 Eh
Zero-point correction 0.509744 Eh
Thermal correction to Energy 0.533263 Eh
Thermal correction to Enthalpy 0.534208 Eh
Thermal correction to Gibbs Free Energy 0.458129 Eh
Sum of electronic and zero-point Energies -1024.295371 Eh
Sum of electronic and thermal Energies -1024.271852 Eh
Sum of electronic and thermal Enthalpies -1024.270908 Eh
Sum of electronic and thermal Free Energies -1024.346987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9307 0.7533 0.8451 6.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6206 -149.7996 -152.3642 -16.5934 -6.9039 -1.7259

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