GENERAL INFO

Title: 000209578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -731.620076141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4657 -2.7732 2.3479 3.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8239 -109.8102 -104.9824 -1.3397 0.5349 -0.6889

JOB |

Energies

Energy Value Units
SCF Done: -731.620068144 Eh
Zero-point correction 0.357105 Eh
Thermal correction to Energy 0.376831 Eh
Thermal correction to Enthalpy 0.377775 Eh
Thermal correction to Gibbs Free Energy 0.307403 Eh
Sum of electronic and zero-point Energies -731.262963 Eh
Sum of electronic and thermal Energies -731.243237 Eh
Sum of electronic and thermal Enthalpies -731.242293 Eh
Sum of electronic and thermal Free Energies -731.312665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4087 3.5884 -0.6989 3.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3441 -106.0883 -108.3436 -0.8996 1.0711 1.8907

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