GENERAL INFO

Title: 000117725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 2 O 4
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: -1303.55530230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.6425 10.1662 -0.0724 27.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
126.4508 -152.5820 -168.4435 0.1281 -1.1126 -1.3071

JOB |

Energies

Energy Value Units
SCF Done: -1303.55527748 Eh
Zero-point correction 0.503900 Eh
Thermal correction to Energy 0.533913 Eh
Thermal correction to Enthalpy 0.534857 Eh
Thermal correction to Gibbs Free Energy 0.439738 Eh
Sum of electronic and zero-point Energies -1303.051378 Eh
Sum of electronic and thermal Energies -1303.021365 Eh
Sum of electronic and thermal Enthalpies -1303.020420 Eh
Sum of electronic and thermal Free Energies -1303.115539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.0594 10.1772 -0.2253 26.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
110.9537 -153.3881 -168.4687 1.7157 -2.0752 0.5249

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