GENERAL INFO

Title: 000148416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -638.290306445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3506 3.5684 0.8887 3.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8854 -99.1449 -95.1089 -10.1994 -4.3698 -3.9520

JOB |

Energies

Energy Value Units
SCF Done: -638.290291820 Eh
Zero-point correction 0.338768 Eh
Thermal correction to Energy 0.354399 Eh
Thermal correction to Enthalpy 0.355343 Eh
Thermal correction to Gibbs Free Energy 0.295375 Eh
Sum of electronic and zero-point Energies -637.951524 Eh
Sum of electronic and thermal Energies -637.935893 Eh
Sum of electronic and thermal Enthalpies -637.934949 Eh
Sum of electronic and thermal Free Energies -637.994917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3277 -3.5787 -0.8815 3.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0621 -99.4892 -94.9752 10.5835 4.4068 -3.8006

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