GENERAL INFO

Title: 000060075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1172.66266157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9529 1.4863 1.6715 2.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6331 -152.3080 -166.0857 4.8751 -1.8917 -1.2776

JOB |

Energies

Energy Value Units
SCF Done: -1172.66262718 Eh
Zero-point correction 0.464050 Eh
Thermal correction to Energy 0.491592 Eh
Thermal correction to Enthalpy 0.492537 Eh
Thermal correction to Gibbs Free Energy 0.403598 Eh
Sum of electronic and zero-point Energies -1172.198577 Eh
Sum of electronic and thermal Energies -1172.171035 Eh
Sum of electronic and thermal Enthalpies -1172.170091 Eh
Sum of electronic and thermal Free Energies -1172.259029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 -1.0260 1.7438 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0293 -152.4407 -166.3981 -3.8934 0.4656 0.5151

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