GENERAL INFO

Title: 000050699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32738
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: -805.592600046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3201 4.8059 0.3811 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9566 -105.8300 -112.3956 -10.0608 3.5419 -2.5166

JOB |

Energies

Energy Value Units
SCF Done: -805.592570927 Eh
Zero-point correction 0.338584 Eh
Thermal correction to Energy 0.358061 Eh
Thermal correction to Enthalpy 0.359005 Eh
Thermal correction to Gibbs Free Energy 0.289826 Eh
Sum of electronic and zero-point Energies -805.253987 Eh
Sum of electronic and thermal Energies -805.234510 Eh
Sum of electronic and thermal Enthalpies -805.233565 Eh
Sum of electronic and thermal Free Energies -805.302745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3301 4.7611 0.7497 4.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7376 -106.2129 -112.7081 -11.4119 2.5166 -1.8691

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