GENERAL INFO

Title: 000048998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29997
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: -866.860481569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2320 -2.3639 -1.9572 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6550 -121.6332 -120.6778 9.3947 -1.6159 -2.7998

JOB |

Energies

Energy Value Units
SCF Done: -866.860410298 Eh
Zero-point correction 0.386725 Eh
Thermal correction to Energy 0.406472 Eh
Thermal correction to Enthalpy 0.407416 Eh
Thermal correction to Gibbs Free Energy 0.334838 Eh
Sum of electronic and zero-point Energies -866.473686 Eh
Sum of electronic and thermal Energies -866.453938 Eh
Sum of electronic and thermal Enthalpies -866.452994 Eh
Sum of electronic and thermal Free Energies -866.525572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1053 -2.0577 -2.2871 3.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8654 -121.7393 -121.7474 8.8762 -0.2896 -3.0969

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