GENERAL INFO

Title: 000059088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.114997411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6458 -1.6641 3.0127 4.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7458 -119.6156 -128.9757 -3.3488 -1.5467 -3.7023

JOB |

Energies

Energy Value Units
SCF Done: -943.114843281 Eh
Zero-point correction 0.410455 Eh
Thermal correction to Energy 0.433274 Eh
Thermal correction to Enthalpy 0.434218 Eh
Thermal correction to Gibbs Free Energy 0.354244 Eh
Sum of electronic and zero-point Energies -942.704388 Eh
Sum of electronic and thermal Energies -942.681569 Eh
Sum of electronic and thermal Enthalpies -942.680625 Eh
Sum of electronic and thermal Free Energies -942.760600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8075 1.2693 -3.0578 4.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4741 -120.4978 -129.2085 4.2671 0.9275 -4.1276

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