GENERAL INFO

Title: 000285831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO6
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: -1090.13030870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0507 -2.3885 3.7369 4.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8839 -135.3895 -150.9428 -3.4842 8.1807 5.0578

JOB |

Energies

Energy Value Units
SCF Done: -1090.13022314 Eh
Zero-point correction 0.363637 Eh
Thermal correction to Energy 0.389704 Eh
Thermal correction to Enthalpy 0.390649 Eh
Thermal correction to Gibbs Free Energy 0.303171 Eh
Sum of electronic and zero-point Energies -1089.766586 Eh
Sum of electronic and thermal Energies -1089.740519 Eh
Sum of electronic and thermal Enthalpies -1089.739575 Eh
Sum of electronic and thermal Free Energies -1089.827053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9309 2.3090 -3.8489 4.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0605 -136.0883 -147.8814 1.5170 -11.9360 5.7471

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