GENERAL INFO

Title: 000055358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 3
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: -902.687340682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 -0.3408 0.2068 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2401 -111.8877 -118.6356 1.3772 14.9692 -1.0477

JOB |

Energies

Energy Value Units
SCF Done: -902.687326949 Eh
Zero-point correction 0.358672 Eh
Thermal correction to Energy 0.380659 Eh
Thermal correction to Enthalpy 0.381603 Eh
Thermal correction to Gibbs Free Energy 0.305236 Eh
Sum of electronic and zero-point Energies -902.328655 Eh
Sum of electronic and thermal Energies -902.306668 Eh
Sum of electronic and thermal Enthalpies -902.305724 Eh
Sum of electronic and thermal Free Energies -902.382091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1027 0.0015 -0.1834 2.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5723 -112.8856 -117.6850 -2.1491 -14.7366 -3.8046

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