GENERAL INFO

Title: 000018107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 1
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: -730.430836293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5537 1.3668 -2.3120 3.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9094 -108.2376 -102.9887 -4.3526 3.4391 3.6893

JOB |

Energies

Energy Value Units
SCF Done: -730.430804748 Eh
Zero-point correction 0.335707 Eh
Thermal correction to Energy 0.354254 Eh
Thermal correction to Enthalpy 0.355199 Eh
Thermal correction to Gibbs Free Energy 0.288450 Eh
Sum of electronic and zero-point Energies -730.095097 Eh
Sum of electronic and thermal Energies -730.076550 Eh
Sum of electronic and thermal Enthalpies -730.075606 Eh
Sum of electronic and thermal Free Energies -730.142355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4551 -1.4698 2.3550 3.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6539 -108.3076 -103.4659 2.8825 -3.0163 3.9256

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