GENERAL INFO

Title: 000040352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25685
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: -805.532263642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 -0.6419 -1.3831 1.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3027 -102.9413 -108.0893 2.7493 4.8127 0.6328

JOB |

Energies

Energy Value Units
SCF Done: -805.532256093 Eh
Zero-point correction 0.338946 Eh
Thermal correction to Energy 0.358177 Eh
Thermal correction to Enthalpy 0.359121 Eh
Thermal correction to Gibbs Free Energy 0.289294 Eh
Sum of electronic and zero-point Energies -805.193310 Eh
Sum of electronic and thermal Energies -805.174079 Eh
Sum of electronic and thermal Enthalpies -805.173135 Eh
Sum of electronic and thermal Free Energies -805.242962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5390 0.6421 -1.3728 1.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2955 -103.0300 -108.3069 2.6442 -4.4653 -0.4643

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