GENERAL INFO

Title: 000168061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103162
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: -805.554842413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2223 0.6382 2.5764 2.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4773 -101.0938 -113.4594 -6.9939 -5.9998 1.4231

JOB |

Energies

Energy Value Units
SCF Done: -805.554798945 Eh
Zero-point correction 0.337524 Eh
Thermal correction to Energy 0.358023 Eh
Thermal correction to Enthalpy 0.358967 Eh
Thermal correction to Gibbs Free Energy 0.284611 Eh
Sum of electronic and zero-point Energies -805.217275 Eh
Sum of electronic and thermal Energies -805.196776 Eh
Sum of electronic and thermal Enthalpies -805.195832 Eh
Sum of electronic and thermal Free Energies -805.270188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2448 1.1547 2.3879 2.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0602 -101.2078 -113.5329 -8.3314 -4.9699 -1.1639

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