GENERAL INFO

Title: 000032994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -751.602629850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0610 -6.2139 0.1562 6.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0639 -64.0875 -93.0720 3.9045 8.4104 -0.0906

JOB |

Energies

Energy Value Units
SCF Done: -751.602621450 Eh
Zero-point correction 0.346241 Eh
Thermal correction to Energy 0.363902 Eh
Thermal correction to Enthalpy 0.364846 Eh
Thermal correction to Gibbs Free Energy 0.298531 Eh
Sum of electronic and zero-point Energies -751.256380 Eh
Sum of electronic and thermal Energies -751.238720 Eh
Sum of electronic and thermal Enthalpies -751.237775 Eh
Sum of electronic and thermal Free Energies -751.304090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0341 5.6254 -0.2940 6.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9906 -65.5388 -93.1663 -3.4164 -8.3107 -0.3044

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