GENERAL INFO

Title: 000021025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -715.581746661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2129 -0.8631 -0.1144 1.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2217 -95.4518 -107.1888 -4.6535 -0.2305 1.0432

JOB |

Energies

Energy Value Units
SCF Done: -715.581744664 Eh
Zero-point correction 0.366737 Eh
Thermal correction to Energy 0.386998 Eh
Thermal correction to Enthalpy 0.387942 Eh
Thermal correction to Gibbs Free Energy 0.317190 Eh
Sum of electronic and zero-point Energies -715.215007 Eh
Sum of electronic and thermal Energies -715.194746 Eh
Sum of electronic and thermal Enthalpies -715.193802 Eh
Sum of electronic and thermal Free Energies -715.264555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2514 0.8083 0.1009 1.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6610 -95.0382 -107.1772 4.2240 0.2493 1.1472

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