GENERAL INFO

Title: 000052980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33618
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: -805.600991529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4662 1.9665 0.4876 4.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1849 -111.8134 -107.5797 -5.1385 -1.4228 1.0209

JOB |

Energies

Energy Value Units
SCF Done: -805.600952265 Eh
Zero-point correction 0.339414 Eh
Thermal correction to Energy 0.359593 Eh
Thermal correction to Enthalpy 0.360537 Eh
Thermal correction to Gibbs Free Energy 0.288106 Eh
Sum of electronic and zero-point Energies -805.261539 Eh
Sum of electronic and thermal Energies -805.241359 Eh
Sum of electronic and thermal Enthalpies -805.240415 Eh
Sum of electronic and thermal Free Energies -805.312847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3638 -0.8896 -2.0025 4.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8851 -107.3908 -111.7008 -2.8209 -7.1592 0.2035

Report data Creative Commons License
This HTML file Creative Commons License