GENERAL INFO

Title: 000059907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 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: -1266.04769957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6177 -2.9342 0.7514 3.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5995 -153.1540 -177.3560 18.3944 -0.6740 0.6696

JOB |

Energies

Energy Value Units
SCF Done: -1266.04776479 Eh
Zero-point correction 0.493677 Eh
Thermal correction to Energy 0.521110 Eh
Thermal correction to Enthalpy 0.522054 Eh
Thermal correction to Gibbs Free Energy 0.434301 Eh
Sum of electronic and zero-point Energies -1265.554088 Eh
Sum of electronic and thermal Energies -1265.526655 Eh
Sum of electronic and thermal Enthalpies -1265.525710 Eh
Sum of electronic and thermal Free Energies -1265.613464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7322 -2.8859 0.6800 3.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2303 -152.0313 -177.3154 16.6414 -0.0803 1.5854

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