GENERAL INFO

Title: 000131078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2
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: -866.864780496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5616 -1.7883 1.5914 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4191 -124.0629 -119.5099 -11.1405 2.7834 -2.1984

JOB |

Energies

Energy Value Units
SCF Done: -866.864680555 Eh
Zero-point correction 0.385971 Eh
Thermal correction to Energy 0.405718 Eh
Thermal correction to Enthalpy 0.406662 Eh
Thermal correction to Gibbs Free Energy 0.335065 Eh
Sum of electronic and zero-point Energies -866.478709 Eh
Sum of electronic and thermal Energies -866.458963 Eh
Sum of electronic and thermal Enthalpies -866.458019 Eh
Sum of electronic and thermal Free Energies -866.529616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4745 -2.0181 -1.5065 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7206 -124.0227 -120.2744 12.2178 2.5803 2.1221

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