GENERAL INFO

Title: 000064901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38891
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: -1280.13039254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5422 3.2555 3.5130 6.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4269 -147.0955 -167.6190 50.6189 8.3256 -13.4962

JOB |

Energies

Energy Value Units
SCF Done: -1280.13040788 Eh
Zero-point correction 0.463819 Eh
Thermal correction to Energy 0.493095 Eh
Thermal correction to Enthalpy 0.494039 Eh
Thermal correction to Gibbs Free Energy 0.399520 Eh
Sum of electronic and zero-point Energies -1279.666589 Eh
Sum of electronic and thermal Energies -1279.637313 Eh
Sum of electronic and thermal Enthalpies -1279.636369 Eh
Sum of electronic and thermal Free Energies -1279.730888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5544 3.4817 -3.2717 6.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7278 -151.9843 -164.8268 -50.8628 3.0306 14.4195

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