GENERAL INFO

Title: 000113771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -752.443174651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1444 0.4561 -0.0357 1.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4379 -108.2798 -109.6815 -1.5404 3.0186 1.1714

JOB |

Energies

Energy Value Units
SCF Done: -752.443035056 Eh
Zero-point correction 0.357317 Eh
Thermal correction to Energy 0.373938 Eh
Thermal correction to Enthalpy 0.374882 Eh
Thermal correction to Gibbs Free Energy 0.312264 Eh
Sum of electronic and zero-point Energies -752.085719 Eh
Sum of electronic and thermal Energies -752.069097 Eh
Sum of electronic and thermal Enthalpies -752.068153 Eh
Sum of electronic and thermal Free Energies -752.130771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1486 -0.4351 -0.0997 1.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2699 -108.0416 -109.9589 -0.9097 -3.2520 -0.9663

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