GENERAL INFO

Title: 000057862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1149.48510407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4385 -2.4882 -2.4322 4.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3663 -154.2419 -152.0457 -5.3639 4.4899 -1.2777

JOB |

Energies

Energy Value Units
SCF Done: -1149.48501608 Eh
Zero-point correction 0.429721 Eh
Thermal correction to Energy 0.455262 Eh
Thermal correction to Enthalpy 0.456207 Eh
Thermal correction to Gibbs Free Energy 0.368162 Eh
Sum of electronic and zero-point Energies -1149.055295 Eh
Sum of electronic and thermal Energies -1149.029754 Eh
Sum of electronic and thermal Enthalpies -1149.028809 Eh
Sum of electronic and thermal Free Energies -1149.116854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3875 1.6012 3.1294 4.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8385 -152.6984 -152.6707 6.6447 -2.8134 -1.7055

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