GENERAL INFO

Title: 000102322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 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: -899.864550568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3599 1.1769 -0.8339 2.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7245 -122.2264 -126.6243 -8.8815 -1.3699 4.1915

JOB |

Energies

Energy Value Units
SCF Done: -899.864535866 Eh
Zero-point correction 0.368820 Eh
Thermal correction to Energy 0.390316 Eh
Thermal correction to Enthalpy 0.391260 Eh
Thermal correction to Gibbs Free Energy 0.314654 Eh
Sum of electronic and zero-point Energies -899.495716 Eh
Sum of electronic and thermal Energies -899.474220 Eh
Sum of electronic and thermal Enthalpies -899.473276 Eh
Sum of electronic and thermal Free Energies -899.549882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2934 -0.9814 1.1941 2.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7038 -120.8050 -128.3264 8.6346 0.3121 3.4604

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