GENERAL INFO

Title: 000026628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16861
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: -750.325847602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4129 3.5911 0.0089 4.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2182 -103.2552 -106.3837 -13.5527 -0.1599 -0.4293

JOB |

Energies

Energy Value Units
SCF Done: -750.325834685 Eh
Zero-point correction 0.323785 Eh
Thermal correction to Energy 0.342726 Eh
Thermal correction to Enthalpy 0.343670 Eh
Thermal correction to Gibbs Free Energy 0.273718 Eh
Sum of electronic and zero-point Energies -750.002049 Eh
Sum of electronic and thermal Energies -749.983109 Eh
Sum of electronic and thermal Enthalpies -749.982165 Eh
Sum of electronic and thermal Free Energies -750.052116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4231 -3.5841 0.0356 4.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8714 -103.5629 -106.3729 14.3024 0.1614 -0.3187

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