GENERAL INFO

Title: 000049712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.556920701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1596 -1.5705 0.7395 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6556 -110.3290 -112.7393 -3.6341 -1.6185 3.1753

JOB |

Energies

Energy Value Units
SCF Done: -827.556894204 Eh
Zero-point correction 0.356443 Eh
Thermal correction to Energy 0.376799 Eh
Thermal correction to Enthalpy 0.377744 Eh
Thermal correction to Gibbs Free Energy 0.302953 Eh
Sum of electronic and zero-point Energies -827.200451 Eh
Sum of electronic and thermal Energies -827.180095 Eh
Sum of electronic and thermal Enthalpies -827.179151 Eh
Sum of electronic and thermal Free Energies -827.253941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1315 -1.5414 0.8030 1.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5243 -115.0648 -109.2770 1.3031 -3.3822 -0.5077

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