GENERAL INFO

Title: 000140097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 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: -793.014177565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1650 -0.8951 0.9625 1.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7534 -113.5969 -112.3664 8.9375 -3.8103 0.9188

JOB |

Energies

Energy Value Units
SCF Done: -793.014146910 Eh
Zero-point correction 0.411160 Eh
Thermal correction to Energy 0.435552 Eh
Thermal correction to Enthalpy 0.436496 Eh
Thermal correction to Gibbs Free Energy 0.354143 Eh
Sum of electronic and zero-point Energies -792.602987 Eh
Sum of electronic and thermal Energies -792.578595 Eh
Sum of electronic and thermal Enthalpies -792.577651 Eh
Sum of electronic and thermal Free Energies -792.660004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1366 1.2319 0.4680 1.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6101 -113.5691 -112.5844 -6.3128 -7.2066 -1.2274

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