GENERAL INFO

Title: 000100086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1146.43941486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2271 -1.0720 1.4173 4.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8448 -138.2273 -142.6382 -8.8021 9.7232 -1.9170

JOB |

Energies

Energy Value Units
SCF Done: -1146.43940933 Eh
Zero-point correction 0.390719 Eh
Thermal correction to Energy 0.415068 Eh
Thermal correction to Enthalpy 0.416012 Eh
Thermal correction to Gibbs Free Energy 0.331680 Eh
Sum of electronic and zero-point Energies -1146.048690 Eh
Sum of electronic and thermal Energies -1146.024342 Eh
Sum of electronic and thermal Enthalpies -1146.023397 Eh
Sum of electronic and thermal Free Energies -1146.107730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1512 1.2036 1.5310 4.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1411 -140.1606 -142.2117 -7.3068 -11.4725 1.4606

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