GENERAL INFO

Title: 000289252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NO3
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: -944.401578385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7865 -0.8337 -1.8630 3.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4972 -117.9045 -132.9723 -1.3643 -1.6658 0.5185

JOB |

Energies

Energy Value Units
SCF Done: -944.401651732 Eh
Zero-point correction 0.434269 Eh
Thermal correction to Energy 0.457464 Eh
Thermal correction to Enthalpy 0.458408 Eh
Thermal correction to Gibbs Free Energy 0.380477 Eh
Sum of electronic and zero-point Energies -943.967383 Eh
Sum of electronic and thermal Energies -943.944188 Eh
Sum of electronic and thermal Enthalpies -943.943243 Eh
Sum of electronic and thermal Free Energies -944.021174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9424 -0.1686 1.8019 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2606 -117.3660 -132.8283 1.1004 1.9190 2.2726

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