GENERAL INFO

Title: 000050747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32719
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: -805.596259374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9397 3.7264 1.2965 4.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0172 -109.3102 -113.5107 -8.5809 1.4562 -0.9297

JOB |

Energies

Energy Value Units
SCF Done: -805.596227238 Eh
Zero-point correction 0.339661 Eh
Thermal correction to Energy 0.359715 Eh
Thermal correction to Enthalpy 0.360660 Eh
Thermal correction to Gibbs Free Energy 0.288969 Eh
Sum of electronic and zero-point Energies -805.256566 Eh
Sum of electronic and thermal Energies -805.236512 Eh
Sum of electronic and thermal Enthalpies -805.235568 Eh
Sum of electronic and thermal Free Energies -805.307258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9308 -3.7954 -1.1016 4.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9619 -109.7417 -113.4682 9.1965 -1.8506 -1.3303

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