GENERAL INFO

Title: 000191784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114900
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: -1018.33173815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6713 -1.1524 -1.6132 2.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2646 -126.0879 -141.1738 -2.9592 -7.7605 -7.3887

JOB |

Energies

Energy Value Units
SCF Done: -1018.33172385 Eh
Zero-point correction 0.415626 Eh
Thermal correction to Energy 0.439270 Eh
Thermal correction to Enthalpy 0.440214 Eh
Thermal correction to Gibbs Free Energy 0.361765 Eh
Sum of electronic and zero-point Energies -1017.916098 Eh
Sum of electronic and thermal Energies -1017.892454 Eh
Sum of electronic and thermal Enthalpies -1017.891509 Eh
Sum of electronic and thermal Free Energies -1017.969959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8881 0.5203 -1.8215 2.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7341 -128.0716 -140.8703 3.2756 -5.3703 9.2811

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