GENERAL INFO

Title: 000163280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 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: -635.678070266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8157 1.0734 0.3046 2.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2734 -91.2349 -95.9246 0.9297 -2.0523 -3.7383

JOB |

Energies

Energy Value Units
SCF Done: -635.678049353 Eh
Zero-point correction 0.277320 Eh
Thermal correction to Energy 0.292386 Eh
Thermal correction to Enthalpy 0.293330 Eh
Thermal correction to Gibbs Free Energy 0.233934 Eh
Sum of electronic and zero-point Energies -635.400729 Eh
Sum of electronic and thermal Energies -635.385664 Eh
Sum of electronic and thermal Enthalpies -635.384719 Eh
Sum of electronic and thermal Free Energies -635.444115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8098 0.9818 -0.5500 2.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9133 -89.7509 -97.6533 -1.5119 -1.5561 1.9059

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