GENERAL INFO

Title: 000047732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 6
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: -1261.88594234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5579 -1.7578 1.4192 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9720 -152.3308 -169.4996 -14.4411 -12.4843 9.6808

JOB |

Energies

Energy Value Units
SCF Done: -1261.88590634 Eh
Zero-point correction 0.445858 Eh
Thermal correction to Energy 0.473408 Eh
Thermal correction to Enthalpy 0.474352 Eh
Thermal correction to Gibbs Free Energy 0.384006 Eh
Sum of electronic and zero-point Energies -1261.440049 Eh
Sum of electronic and thermal Energies -1261.412498 Eh
Sum of electronic and thermal Enthalpies -1261.411554 Eh
Sum of electronic and thermal Free Energies -1261.501901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2826 -2.4652 -0.9555 4.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5500 -171.9489 -150.0138 6.7198 -17.7800 2.3153

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