GENERAL INFO

Title: 000057821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1111.43468248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8833 -4.7686 -0.3354 5.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3165 -149.9640 -153.4221 -13.6135 -0.9828 3.9140

JOB |

Energies

Energy Value Units
SCF Done: -1111.43466120 Eh
Zero-point correction 0.422662 Eh
Thermal correction to Energy 0.447763 Eh
Thermal correction to Enthalpy 0.448707 Eh
Thermal correction to Gibbs Free Energy 0.364826 Eh
Sum of electronic and zero-point Energies -1111.011999 Eh
Sum of electronic and thermal Energies -1110.986898 Eh
Sum of electronic and thermal Enthalpies -1110.985954 Eh
Sum of electronic and thermal Free Energies -1111.069836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6971 4.1524 0.5052 5.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3773 -152.0309 -154.7214 -3.9242 0.3157 -2.8655

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