GENERAL INFO

Title: 000056796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -826.389316896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1882 3.0304 0.5108 3.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1404 -117.2754 -110.6155 -4.4439 4.3072 -1.5377

JOB |

Energies

Energy Value Units
SCF Done: -826.389168833 Eh
Zero-point correction 0.338585 Eh
Thermal correction to Energy 0.355897 Eh
Thermal correction to Enthalpy 0.356841 Eh
Thermal correction to Gibbs Free Energy 0.290653 Eh
Sum of electronic and zero-point Energies -826.050584 Eh
Sum of electronic and thermal Energies -826.033272 Eh
Sum of electronic and thermal Enthalpies -826.032327 Eh
Sum of electronic and thermal Free Energies -826.098516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2375 3.0371 -0.0264 3.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3369 -117.9727 -110.2130 4.1753 4.8223 0.3869

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