GENERAL INFO

Title: 000202599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1100.32769049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6355 4.6561 -3.0910 12.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2592 -125.1537 -131.7239 8.5907 -7.2502 -8.2259

JOB |

Energies

Energy Value Units
SCF Done: -1100.32748254 Eh
Zero-point correction 0.524083 Eh
Thermal correction to Energy 0.551670 Eh
Thermal correction to Enthalpy 0.552614 Eh
Thermal correction to Gibbs Free Energy 0.462424 Eh
Sum of electronic and zero-point Energies -1099.803400 Eh
Sum of electronic and thermal Energies -1099.775813 Eh
Sum of electronic and thermal Enthalpies -1099.774869 Eh
Sum of electronic and thermal Free Energies -1099.865059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9850 -2.7701 -2.5156 11.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3195 -125.1946 -133.2885 0.4878 7.2155 5.9703

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