GENERAL INFO

Title: 000074838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41836
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: -793.117180913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5095 0.7303 1.5352 1.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3676 -108.9512 -111.5256 1.2873 0.2089 -1.7779

JOB |

Energies

Energy Value Units
SCF Done: -793.116873862 Eh
Zero-point correction 0.421225 Eh
Thermal correction to Energy 0.439306 Eh
Thermal correction to Enthalpy 0.440250 Eh
Thermal correction to Gibbs Free Energy 0.374670 Eh
Sum of electronic and zero-point Energies -792.695649 Eh
Sum of electronic and thermal Energies -792.677568 Eh
Sum of electronic and thermal Enthalpies -792.676623 Eh
Sum of electronic and thermal Free Energies -792.742204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6387 -0.8485 1.4218 1.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2951 -109.2859 -111.3463 1.4434 -0.3548 1.8261

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