GENERAL INFO

Title: 000049734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -805.576372645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4391 2.7762 1.9688 3.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1669 -104.2197 -106.1269 2.1636 -1.2812 1.3237

JOB |

Energies

Energy Value Units
SCF Done: -805.576311987 Eh
Zero-point correction 0.338068 Eh
Thermal correction to Energy 0.358391 Eh
Thermal correction to Enthalpy 0.359336 Eh
Thermal correction to Gibbs Free Energy 0.287528 Eh
Sum of electronic and zero-point Energies -805.238244 Eh
Sum of electronic and thermal Energies -805.217921 Eh
Sum of electronic and thermal Enthalpies -805.216976 Eh
Sum of electronic and thermal Free Energies -805.288784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 2.9997 -1.5971 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5173 -103.7319 -106.5359 -1.2128 -2.3863 -0.8607

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