GENERAL INFO

Title: 000134933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 4
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: -1170.45888095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6712 -0.7972 -0.2878 1.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0243 -148.5926 -146.3871 -0.8110 -1.6896 -4.9288

JOB |

Energies

Energy Value Units
SCF Done: -1170.45884466 Eh
Zero-point correction 0.435570 Eh
Thermal correction to Energy 0.462737 Eh
Thermal correction to Enthalpy 0.463681 Eh
Thermal correction to Gibbs Free Energy 0.376380 Eh
Sum of electronic and zero-point Energies -1170.023275 Eh
Sum of electronic and thermal Energies -1169.996107 Eh
Sum of electronic and thermal Enthalpies -1169.995163 Eh
Sum of electronic and thermal Free Energies -1170.082465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6773 -0.7946 -0.2800 1.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5358 -149.4284 -145.7602 -0.6130 -1.3515 -4.6501

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