GENERAL INFO

Title: 000004323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 O 5
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: -1280.16343303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3847 -1.4233 -0.9697 6.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8522 -161.8874 -154.0360 -8.1169 -11.5891 5.0557

JOB |

Energies

Energy Value Units
SCF Done: -1280.16341568 Eh
Zero-point correction 0.462539 Eh
Thermal correction to Energy 0.492868 Eh
Thermal correction to Enthalpy 0.493813 Eh
Thermal correction to Gibbs Free Energy 0.395796 Eh
Sum of electronic and zero-point Energies -1279.700877 Eh
Sum of electronic and thermal Energies -1279.670547 Eh
Sum of electronic and thermal Enthalpies -1279.669603 Eh
Sum of electronic and thermal Free Energies -1279.767620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5010 -0.7775 -0.9260 6.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1383 -156.2954 -161.5236 8.7750 12.4402 5.2885

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