GENERAL INFO

Title: 000289249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31NO3
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: -945.588907436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8525 0.3463 1.4881 1.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8838 -132.7466 -128.7697 0.6637 0.6075 -1.9519

JOB |

Energies

Energy Value Units
SCF Done: -945.588816190 Eh
Zero-point correction 0.453073 Eh
Thermal correction to Energy 0.477911 Eh
Thermal correction to Enthalpy 0.478855 Eh
Thermal correction to Gibbs Free Energy 0.398580 Eh
Sum of electronic and zero-point Energies -945.135744 Eh
Sum of electronic and thermal Energies -945.110905 Eh
Sum of electronic and thermal Enthalpies -945.109961 Eh
Sum of electronic and thermal Free Energies -945.190236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8335 -0.7849 -1.3228 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8343 -128.8098 -132.8292 0.4122 0.8509 2.1531

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