GENERAL INFO

Title: 000010517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1098.74423714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0709 1.3459 -0.2063 1.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9027 -156.3818 -151.2559 2.4459 -2.3175 -7.7887

JOB |

Energies

Energy Value Units
SCF Done: -1098.74413020 Eh
Zero-point correction 0.484948 Eh
Thermal correction to Energy 0.512422 Eh
Thermal correction to Enthalpy 0.513366 Eh
Thermal correction to Gibbs Free Energy 0.426715 Eh
Sum of electronic and zero-point Energies -1098.259182 Eh
Sum of electronic and thermal Energies -1098.231708 Eh
Sum of electronic and thermal Enthalpies -1098.230764 Eh
Sum of electronic and thermal Free Energies -1098.317415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4027 -1.2819 -0.2326 1.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5447 -154.5244 -151.5649 4.5479 0.1640 7.5970

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