GENERAL INFO

Title: 000200306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120236
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: -714.358071634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7247 -0.1571 -1.3932 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8363 -103.1246 -98.3292 0.5188 -4.5033 4.0764

JOB |

Energies

Energy Value Units
SCF Done: -714.358066218 Eh
Zero-point correction 0.348158 Eh
Thermal correction to Energy 0.365865 Eh
Thermal correction to Enthalpy 0.366809 Eh
Thermal correction to Gibbs Free Energy 0.303017 Eh
Sum of electronic and zero-point Energies -714.009908 Eh
Sum of electronic and thermal Energies -713.992201 Eh
Sum of electronic and thermal Enthalpies -713.991257 Eh
Sum of electronic and thermal Free Energies -714.055049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7768 -0.1289 1.2893 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6013 -104.5391 -97.2910 -1.4343 4.7188 2.7927

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