GENERAL INFO

Title: 000289231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31NO5
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: -1095.86206449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0588 -1.0447 -0.4486 3.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1638 -128.6409 -137.9585 -7.8444 -1.2962 -4.6987

JOB |

Energies

Energy Value Units
SCF Done: -1095.86214567 Eh
Zero-point correction 0.460745 Eh
Thermal correction to Energy 0.488906 Eh
Thermal correction to Enthalpy 0.489850 Eh
Thermal correction to Gibbs Free Energy 0.398182 Eh
Sum of electronic and zero-point Energies -1095.401401 Eh
Sum of electronic and thermal Energies -1095.373240 Eh
Sum of electronic and thermal Enthalpies -1095.372296 Eh
Sum of electronic and thermal Free Energies -1095.463964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5900 -2.6485 1.0497 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5368 -121.1259 -139.1077 -0.9448 -3.6229 -2.6117

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