GENERAL INFO

Title: 000006471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3619
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: -827.600829813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9620 -0.1235 1.5984 1.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4809 -115.2521 -109.8543 -5.7338 2.4177 5.6176

JOB |

Energies

Energy Value Units
SCF Done: -827.600806136 Eh
Zero-point correction 0.357454 Eh
Thermal correction to Energy 0.376033 Eh
Thermal correction to Enthalpy 0.376977 Eh
Thermal correction to Gibbs Free Energy 0.311194 Eh
Sum of electronic and zero-point Energies -827.243352 Eh
Sum of electronic and thermal Energies -827.224773 Eh
Sum of electronic and thermal Enthalpies -827.223829 Eh
Sum of electronic and thermal Free Energies -827.289612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9301 -0.0822 -1.6200 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4177 -115.3059 -111.0058 4.3904 2.3032 -6.3527

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