GENERAL INFO

Title: 000185847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -1168.61380199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0495 1.0334 0.2266 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9372 -135.3656 -148.3720 -6.3370 -4.2149 4.4961

JOB |

Energies

Energy Value Units
SCF Done: -1168.61375202 Eh
Zero-point correction 0.421575 Eh
Thermal correction to Energy 0.447954 Eh
Thermal correction to Enthalpy 0.448898 Eh
Thermal correction to Gibbs Free Energy 0.364294 Eh
Sum of electronic and zero-point Energies -1168.192177 Eh
Sum of electronic and thermal Energies -1168.165799 Eh
Sum of electronic and thermal Enthalpies -1168.164854 Eh
Sum of electronic and thermal Free Energies -1168.249458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9394 -1.3445 0.6498 5.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5215 -137.8832 -144.0717 6.7724 -2.3448 -7.9270

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