GENERAL INFO

Title: 000038331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 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: -766.106037729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 3.1816 -0.1753 3.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9337 -97.0881 -100.9439 1.0449 -0.8201 -3.2763

JOB |

Energies

Energy Value Units
SCF Done: -766.106017505 Eh
Zero-point correction 0.296286 Eh
Thermal correction to Energy 0.313335 Eh
Thermal correction to Enthalpy 0.314279 Eh
Thermal correction to Gibbs Free Energy 0.248924 Eh
Sum of electronic and zero-point Energies -765.809731 Eh
Sum of electronic and thermal Energies -765.792683 Eh
Sum of electronic and thermal Enthalpies -765.791739 Eh
Sum of electronic and thermal Free Energies -765.857094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1632 -3.1808 -0.0872 3.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8600 -96.8783 -101.4131 -1.2431 0.7952 -2.7649

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