GENERAL INFO

Title: 000097120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63828
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: -793.081996963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2822 1.2270 1.3496 2.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1681 -119.2087 -111.3304 -7.3140 -10.4134 1.2262

JOB |

Energies

Energy Value Units
SCF Done: -793.081880159 Eh
Zero-point correction 0.415392 Eh
Thermal correction to Energy 0.436634 Eh
Thermal correction to Enthalpy 0.437578 Eh
Thermal correction to Gibbs Free Energy 0.361538 Eh
Sum of electronic and zero-point Energies -792.666488 Eh
Sum of electronic and thermal Energies -792.645246 Eh
Sum of electronic and thermal Enthalpies -792.644302 Eh
Sum of electronic and thermal Free Energies -792.720342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2867 -1.4646 1.0820 2.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6360 -118.2413 -112.1499 -9.4892 8.9011 -2.7269

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