GENERAL INFO

Title: 000088836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -750.305758190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8786 -3.0823 -0.0330 4.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5339 -103.8269 -106.5493 -1.2000 -0.9040 -0.0822

JOB |

Energies

Energy Value Units
SCF Done: -750.305755864 Eh
Zero-point correction 0.322988 Eh
Thermal correction to Energy 0.342012 Eh
Thermal correction to Enthalpy 0.342956 Eh
Thermal correction to Gibbs Free Energy 0.273791 Eh
Sum of electronic and zero-point Energies -749.982768 Eh
Sum of electronic and thermal Energies -749.963744 Eh
Sum of electronic and thermal Enthalpies -749.962799 Eh
Sum of electronic and thermal Free Energies -750.031964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8800 -3.0805 0.0356 4.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7518 -104.0033 -106.5589 -1.0402 -0.1518 0.0758

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