GENERAL INFO

Title: 000130398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 4
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: -1018.23903326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5266 2.7348 -2.8801 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4343 -123.5217 -130.8001 -4.5678 10.6534 3.1263

JOB |

Energies

Energy Value Units
SCF Done: -1018.23899362 Eh
Zero-point correction 0.417899 Eh
Thermal correction to Energy 0.440374 Eh
Thermal correction to Enthalpy 0.441318 Eh
Thermal correction to Gibbs Free Energy 0.363543 Eh
Sum of electronic and zero-point Energies -1017.821095 Eh
Sum of electronic and thermal Energies -1017.798620 Eh
Sum of electronic and thermal Enthalpies -1017.797676 Eh
Sum of electronic and thermal Free Energies -1017.875450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5160 2.5010 3.0866 4.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7676 -123.1987 -131.2677 3.2358 10.3907 -2.6788

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