GENERAL INFO

Title: 000030594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20735
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: -1147.66075524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 -1.6704 1.1438 2.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0970 -142.7550 -143.0022 -0.5394 4.5777 -1.8267

JOB |

Energies

Energy Value Units
SCF Done: -1147.66071700 Eh
Zero-point correction 0.416580 Eh
Thermal correction to Energy 0.441808 Eh
Thermal correction to Enthalpy 0.442752 Eh
Thermal correction to Gibbs Free Energy 0.357161 Eh
Sum of electronic and zero-point Energies -1147.244137 Eh
Sum of electronic and thermal Energies -1147.218909 Eh
Sum of electronic and thermal Enthalpies -1147.217965 Eh
Sum of electronic and thermal Free Energies -1147.303556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7370 1.8298 0.9315 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8256 -142.6694 -143.5219 0.4310 -5.2305 2.1286

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