GENERAL INFO

Title: 000154191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -751.279709302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2349 -1.5693 -1.1148 1.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0074 -97.1130 -111.3788 -3.9735 2.0018 3.2923

JOB |

Energies

Energy Value Units
SCF Done: -751.279697741 Eh
Zero-point correction 0.332520 Eh
Thermal correction to Energy 0.350093 Eh
Thermal correction to Enthalpy 0.351037 Eh
Thermal correction to Gibbs Free Energy 0.287925 Eh
Sum of electronic and zero-point Energies -750.947178 Eh
Sum of electronic and thermal Energies -750.929605 Eh
Sum of electronic and thermal Enthalpies -750.928661 Eh
Sum of electronic and thermal Free Energies -750.991772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2701 -1.5598 -1.1199 1.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7817 -97.5718 -111.3347 -4.3618 1.8254 3.3091

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