GENERAL INFO

Title: 000045913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31578
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: -866.851011744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7729 0.3267 -1.3767 1.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9103 -118.0710 -120.2858 -3.6311 4.0619 2.6518

JOB |

Energies

Energy Value Units
SCF Done: -866.850933814 Eh
Zero-point correction 0.387495 Eh
Thermal correction to Energy 0.407180 Eh
Thermal correction to Enthalpy 0.408124 Eh
Thermal correction to Gibbs Free Energy 0.338002 Eh
Sum of electronic and zero-point Energies -866.463439 Eh
Sum of electronic and thermal Energies -866.443754 Eh
Sum of electronic and thermal Enthalpies -866.442810 Eh
Sum of electronic and thermal Free Energies -866.512931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7777 -0.0550 -1.4111 1.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8880 -117.4619 -121.3400 -1.8996 4.1242 2.1349

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