GENERAL INFO

Title: 000198043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120594
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: -1149.51802268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3876 -0.3320 -0.3723 5.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3702 -154.2500 -158.3683 2.0654 10.5032 -3.0680

JOB |

Energies

Energy Value Units
SCF Done: -1149.51802625 Eh
Zero-point correction 0.432080 Eh
Thermal correction to Energy 0.456400 Eh
Thermal correction to Enthalpy 0.457344 Eh
Thermal correction to Gibbs Free Energy 0.374686 Eh
Sum of electronic and zero-point Energies -1149.085946 Eh
Sum of electronic and thermal Energies -1149.061626 Eh
Sum of electronic and thermal Enthalpies -1149.060682 Eh
Sum of electronic and thermal Free Energies -1149.143340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3998 0.2361 0.2522 5.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4753 -154.5635 -158.5860 -0.7132 -9.2442 -3.4484

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