GENERAL INFO

Title: 000044721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28579
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: -750.258364660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0104 0.7922 -0.0200 2.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5340 -97.7590 -103.2949 -0.0730 -10.3584 -5.1794

JOB |

Energies

Energy Value Units
SCF Done: -750.258331952 Eh
Zero-point correction 0.324349 Eh
Thermal correction to Energy 0.341873 Eh
Thermal correction to Enthalpy 0.342817 Eh
Thermal correction to Gibbs Free Energy 0.279040 Eh
Sum of electronic and zero-point Energies -749.933983 Eh
Sum of electronic and thermal Energies -749.916459 Eh
Sum of electronic and thermal Enthalpies -749.915515 Eh
Sum of electronic and thermal Free Energies -749.979292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9874 -0.8478 -0.0124 2.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7392 -97.2642 -104.1210 -0.8309 10.4925 -4.4508

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