GENERAL INFO

Title: 000086969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -790.511023901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 1.5924 -0.6711 1.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0575 -112.8057 -114.4289 4.7953 -1.6940 -1.2701

JOB |

Energies

Energy Value Units
SCF Done: -790.511021598 Eh
Zero-point correction 0.364218 Eh
Thermal correction to Energy 0.380592 Eh
Thermal correction to Enthalpy 0.381536 Eh
Thermal correction to Gibbs Free Energy 0.322263 Eh
Sum of electronic and zero-point Energies -790.146803 Eh
Sum of electronic and thermal Energies -790.130430 Eh
Sum of electronic and thermal Enthalpies -790.129486 Eh
Sum of electronic and thermal Free Energies -790.188759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6320 1.6171 -0.6682 1.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3142 -112.4773 -114.3879 5.1480 -1.7555 -1.3872

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