GENERAL INFO

Title: 000154450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -1147.49483810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2944 4.4270 -0.3931 4.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0054 -153.8464 -149.2890 -11.3606 -4.3235 13.0983

JOB |

Energies

Energy Value Units
SCF Done: -1147.49486521 Eh
Zero-point correction 0.412367 Eh
Thermal correction to Energy 0.437832 Eh
Thermal correction to Enthalpy 0.438777 Eh
Thermal correction to Gibbs Free Energy 0.355297 Eh
Sum of electronic and zero-point Energies -1147.082498 Eh
Sum of electronic and thermal Energies -1147.057033 Eh
Sum of electronic and thermal Enthalpies -1147.056089 Eh
Sum of electronic and thermal Free Energies -1147.139568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4325 2.6166 -3.5390 4.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2976 -139.2565 -163.7095 -9.4076 5.2301 0.8123

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