GENERAL INFO

Title: 000050701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32733
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: -805.597099430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5992 2.0671 0.8014 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2601 -111.3304 -111.2709 -9.0518 -5.3257 0.9354

JOB |

Energies

Energy Value Units
SCF Done: -805.597103460 Eh
Zero-point correction 0.339003 Eh
Thermal correction to Energy 0.359205 Eh
Thermal correction to Enthalpy 0.360149 Eh
Thermal correction to Gibbs Free Energy 0.288646 Eh
Sum of electronic and zero-point Energies -805.258101 Eh
Sum of electronic and thermal Energies -805.237898 Eh
Sum of electronic and thermal Enthalpies -805.236954 Eh
Sum of electronic and thermal Free Energies -805.308457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6456 2.0005 -0.7591 4.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7976 -111.8831 -111.1774 8.1652 -5.7964 -0.9120

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