GENERAL INFO

Title: 000200301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120243
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: -866.841443257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8942 0.1806 0.9696 1.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4392 -125.0377 -118.2344 -5.1396 -3.0913 -0.8089

JOB |

Energies

Energy Value Units
SCF Done: -866.841332995 Eh
Zero-point correction 0.383352 Eh
Thermal correction to Energy 0.404273 Eh
Thermal correction to Enthalpy 0.405217 Eh
Thermal correction to Gibbs Free Energy 0.332377 Eh
Sum of electronic and zero-point Energies -866.457981 Eh
Sum of electronic and thermal Energies -866.437060 Eh
Sum of electronic and thermal Enthalpies -866.436116 Eh
Sum of electronic and thermal Free Energies -866.508956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7809 1.0375 -0.2939 1.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9410 -121.7010 -122.7192 2.8215 1.4324 -4.0209

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