GENERAL INFO

Title: 000176007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105700
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: -827.551305867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3247 0.7211 0.2500 0.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5108 -111.5079 -114.7881 -3.9678 -5.6969 0.6202

JOB |

Energies

Energy Value Units
SCF Done: -827.551310899 Eh
Zero-point correction 0.357850 Eh
Thermal correction to Energy 0.377102 Eh
Thermal correction to Enthalpy 0.378047 Eh
Thermal correction to Gibbs Free Energy 0.308829 Eh
Sum of electronic and zero-point Energies -827.193461 Eh
Sum of electronic and thermal Energies -827.174208 Eh
Sum of electronic and thermal Enthalpies -827.173264 Eh
Sum of electronic and thermal Free Energies -827.242482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3126 0.7207 0.2652 0.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8896 -111.5025 -114.5221 -3.8162 -5.7969 0.7799

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