GENERAL INFO

Title: 000113767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -713.203969359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4946 -0.0149 -0.9376 1.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2270 -104.4144 -98.9308 -1.2243 12.7250 -1.2227

JOB |

Energies

Energy Value Units
SCF Done: -713.203938490 Eh
Zero-point correction 0.329795 Eh
Thermal correction to Energy 0.344827 Eh
Thermal correction to Enthalpy 0.345772 Eh
Thermal correction to Gibbs Free Energy 0.287656 Eh
Sum of electronic and zero-point Energies -712.874144 Eh
Sum of electronic and thermal Energies -712.859111 Eh
Sum of electronic and thermal Enthalpies -712.858167 Eh
Sum of electronic and thermal Free Energies -712.916283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4913 -0.0686 0.9369 1.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2366 -104.1918 -99.2416 2.2892 -12.6766 -1.5904

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