GENERAL INFO

Title: 000003509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1318.25086556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0581 -0.6650 -0.0103 1.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6492 -154.2480 -188.2250 7.5085 -8.5268 1.9899

JOB |

Energies

Energy Value Units
SCF Done: -1318.25078115 Eh
Zero-point correction 0.471290 Eh
Thermal correction to Energy 0.500074 Eh
Thermal correction to Enthalpy 0.501018 Eh
Thermal correction to Gibbs Free Energy 0.406853 Eh
Sum of electronic and zero-point Energies -1317.779491 Eh
Sum of electronic and thermal Energies -1317.750707 Eh
Sum of electronic and thermal Enthalpies -1317.749763 Eh
Sum of electronic and thermal Free Energies -1317.843928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 0.5803 0.0286 1.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2699 -155.5037 -188.1982 -6.6850 8.0031 3.3424

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