GENERAL INFO

Title: 000022775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -749.496618343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2674 3.8305 0.2347 4.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3436 -85.2724 -97.3726 12.5953 -10.4398 -3.8921

JOB |

Energies

Energy Value Units
SCF Done: -749.496612041 Eh
Zero-point correction 0.315662 Eh
Thermal correction to Energy 0.332878 Eh
Thermal correction to Enthalpy 0.333823 Eh
Thermal correction to Gibbs Free Energy 0.269482 Eh
Sum of electronic and zero-point Energies -749.180951 Eh
Sum of electronic and thermal Energies -749.163734 Eh
Sum of electronic and thermal Enthalpies -749.162789 Eh
Sum of electronic and thermal Free Energies -749.227130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9979 3.7133 0.7797 4.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9589 -84.5904 -98.0110 14.2979 -9.0886 -2.1980

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