GENERAL INFO

Title: 000077991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53481
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: -805.571886172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3443 0.0612 -1.4346 1.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5902 -102.5177 -112.6912 3.6973 2.5432 2.2878

JOB |

Energies

Energy Value Units
SCF Done: -805.571867881 Eh
Zero-point correction 0.338129 Eh
Thermal correction to Energy 0.358250 Eh
Thermal correction to Enthalpy 0.359194 Eh
Thermal correction to Gibbs Free Energy 0.287919 Eh
Sum of electronic and zero-point Energies -805.233738 Eh
Sum of electronic and thermal Energies -805.213618 Eh
Sum of electronic and thermal Enthalpies -805.212673 Eh
Sum of electronic and thermal Free Energies -805.283949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3357 0.3144 1.4089 1.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5334 -103.5772 -111.8104 -2.8563 3.1887 -3.7087

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