GENERAL INFO

Title: 000161765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101532
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: -1149.52203906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9490 2.1256 1.1995 3.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4292 -154.2863 -149.6938 -11.1362 3.9095 -5.6341

JOB |

Energies

Energy Value Units
SCF Done: -1149.52201942 Eh
Zero-point correction 0.432145 Eh
Thermal correction to Energy 0.456503 Eh
Thermal correction to Enthalpy 0.457447 Eh
Thermal correction to Gibbs Free Energy 0.378572 Eh
Sum of electronic and zero-point Energies -1149.089874 Eh
Sum of electronic and thermal Energies -1149.065517 Eh
Sum of electronic and thermal Enthalpies -1149.064573 Eh
Sum of electronic and thermal Free Energies -1149.143447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1310 -0.9517 1.9862 3.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2604 -155.0238 -153.4767 -8.2858 -0.7586 5.2640

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