GENERAL INFO

Title: 000091879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 O 1
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: -718.004025446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7225 -0.2676 3.4076 3.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0749 -107.0206 -112.0598 -1.3056 -3.1566 0.1500

JOB |

Energies

Energy Value Units
SCF Done: -718.004046398 Eh
Zero-point correction 0.414601 Eh
Thermal correction to Energy 0.434669 Eh
Thermal correction to Enthalpy 0.435613 Eh
Thermal correction to Gibbs Free Energy 0.367682 Eh
Sum of electronic and zero-point Energies -717.589445 Eh
Sum of electronic and thermal Energies -717.569378 Eh
Sum of electronic and thermal Enthalpies -717.568434 Eh
Sum of electronic and thermal Free Energies -717.636365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6539 0.3035 3.4187 3.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1043 -107.1346 -112.0184 -1.0985 3.2511 -0.0943

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