GENERAL INFO

Title: 000034653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -714.349226258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8810 -0.9338 0.5619 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2999 -107.0956 -101.6535 6.5807 2.6076 -0.3172

JOB |

Energies

Energy Value Units
SCF Done: -714.349229777 Eh
Zero-point correction 0.345024 Eh
Thermal correction to Energy 0.363004 Eh
Thermal correction to Enthalpy 0.363948 Eh
Thermal correction to Gibbs Free Energy 0.297485 Eh
Sum of electronic and zero-point Energies -714.004206 Eh
Sum of electronic and thermal Energies -713.986226 Eh
Sum of electronic and thermal Enthalpies -713.985281 Eh
Sum of electronic and thermal Free Energies -714.051745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8853 -1.0696 0.1389 3.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5990 -107.1685 -102.4315 5.8647 2.3951 -1.7822

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