GENERAL INFO

Title: 000048987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.298591661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2678 2.3717 1.3744 2.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5676 -104.7360 -106.2886 -3.3065 2.1236 -1.3223

JOB |

Energies

Energy Value Units
SCF Done: -750.298551799 Eh
Zero-point correction 0.323088 Eh
Thermal correction to Energy 0.341697 Eh
Thermal correction to Enthalpy 0.342641 Eh
Thermal correction to Gibbs Free Energy 0.273053 Eh
Sum of electronic and zero-point Energies -749.975464 Eh
Sum of electronic and thermal Energies -749.956855 Eh
Sum of electronic and thermal Enthalpies -749.955910 Eh
Sum of electronic and thermal Free Energies -750.025499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2969 -2.5461 -1.0058 2.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7688 -105.2279 -105.9193 3.7996 -2.2994 -1.6017

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