GENERAL INFO

Title: 000146239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78815
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: -866.825335927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8221 2.3739 -1.5018 3.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5741 -122.3832 -126.9906 10.6252 2.1845 5.0185

JOB |

Energies

Energy Value Units
SCF Done: -866.825306475 Eh
Zero-point correction 0.384476 Eh
Thermal correction to Energy 0.406257 Eh
Thermal correction to Enthalpy 0.407202 Eh
Thermal correction to Gibbs Free Energy 0.330822 Eh
Sum of electronic and zero-point Energies -866.440831 Eh
Sum of electronic and thermal Energies -866.419049 Eh
Sum of electronic and thermal Enthalpies -866.418105 Eh
Sum of electronic and thermal Free Energies -866.494484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7327 2.6275 1.1409 3.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1256 -124.6481 -124.9656 -9.2038 4.7789 -5.4203

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