GENERAL INFO

Title: 000050742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32715
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: -805.593490515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8327 2.4533 -3.0264 4.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4118 -109.4357 -111.5149 -13.5979 1.3635 -1.1537

JOB |

Energies

Energy Value Units
SCF Done: -805.593459651 Eh
Zero-point correction 0.339923 Eh
Thermal correction to Energy 0.360071 Eh
Thermal correction to Enthalpy 0.361015 Eh
Thermal correction to Gibbs Free Energy 0.287749 Eh
Sum of electronic and zero-point Energies -805.253537 Eh
Sum of electronic and thermal Energies -805.233389 Eh
Sum of electronic and thermal Enthalpies -805.232444 Eh
Sum of electronic and thermal Free Energies -805.305710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8635 2.5905 -2.8796 4.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6603 -109.2502 -111.7622 -14.6712 0.3223 -0.5128

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