GENERAL INFO

Title: 000208727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -714.614518545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5329 1.1988 -2.5661 2.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0245 -103.8963 -100.0182 -3.8510 2.4653 4.7265

JOB |

Energies

Energy Value Units
SCF Done: -714.614528282 Eh
Zero-point correction 0.362069 Eh
Thermal correction to Energy 0.380555 Eh
Thermal correction to Enthalpy 0.381500 Eh
Thermal correction to Gibbs Free Energy 0.316103 Eh
Sum of electronic and zero-point Energies -714.252459 Eh
Sum of electronic and thermal Energies -714.233973 Eh
Sum of electronic and thermal Enthalpies -714.233029 Eh
Sum of electronic and thermal Free Energies -714.298425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6719 -1.2355 2.5159 2.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6093 -104.3452 -100.0322 3.7527 -2.3980 4.8589

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