GENERAL INFO

Title: 000056424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36470
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: -805.578832160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5479 5.5445 0.7493 6.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8007 -103.1319 -112.8149 14.8031 2.6202 1.1774

JOB |

Energies

Energy Value Units
SCF Done: -805.578806726 Eh
Zero-point correction 0.338585 Eh
Thermal correction to Energy 0.358285 Eh
Thermal correction to Enthalpy 0.359229 Eh
Thermal correction to Gibbs Free Energy 0.288061 Eh
Sum of electronic and zero-point Energies -805.240222 Eh
Sum of electronic and thermal Energies -805.220522 Eh
Sum of electronic and thermal Enthalpies -805.219577 Eh
Sum of electronic and thermal Free Energies -805.290746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5328 -5.6022 -0.0137 6.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8002 -103.9163 -112.9770 -14.9097 -0.2196 0.0390

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