GENERAL INFO

Title: 000028629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22936
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: -805.586026166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0623 -3.6905 -2.2194 4.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4907 -108.7523 -109.1700 13.4679 -1.0799 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -805.586041456 Eh
Zero-point correction 0.339856 Eh
Thermal correction to Energy 0.359668 Eh
Thermal correction to Enthalpy 0.360612 Eh
Thermal correction to Gibbs Free Energy 0.289149 Eh
Sum of electronic and zero-point Energies -805.246185 Eh
Sum of electronic and thermal Energies -805.226374 Eh
Sum of electronic and thermal Enthalpies -805.225429 Eh
Sum of electronic and thermal Free Energies -805.296892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2937 -3.6188 2.1080 4.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7397 -110.5798 -109.2117 -12.0423 -2.2163 0.6643

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