GENERAL INFO

Title: 000209286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 O 2
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: -1091.59746115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8984 1.0817 1.1643 4.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9886 -149.2912 -157.6089 14.3685 10.1156 -3.4050

JOB |

Energies

Energy Value Units
SCF Done: -1091.59737267 Eh
Zero-point correction 0.438595 Eh
Thermal correction to Energy 0.462686 Eh
Thermal correction to Enthalpy 0.463630 Eh
Thermal correction to Gibbs Free Energy 0.381920 Eh
Sum of electronic and zero-point Energies -1091.158778 Eh
Sum of electronic and thermal Energies -1091.134687 Eh
Sum of electronic and thermal Enthalpies -1091.133743 Eh
Sum of electronic and thermal Free Energies -1091.215452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9335 1.4635 0.3308 4.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0521 -158.5001 -149.9335 15.9275 -1.6957 -0.7890

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