GENERAL INFO

Title: 000028612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -711.414190068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4229 -0.5241 -0.6247 6.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8424 -82.2520 -85.7367 6.2330 3.4966 -1.2541

JOB |

Energies

Energy Value Units
SCF Done: -711.414123522 Eh
Zero-point correction 0.307908 Eh
Thermal correction to Energy 0.325347 Eh
Thermal correction to Enthalpy 0.326291 Eh
Thermal correction to Gibbs Free Energy 0.262032 Eh
Sum of electronic and zero-point Energies -711.106216 Eh
Sum of electronic and thermal Energies -711.088777 Eh
Sum of electronic and thermal Enthalpies -711.087833 Eh
Sum of electronic and thermal Free Energies -711.152092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8788 0.2643 -0.2237 5.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9395 -81.6326 -86.7670 4.6962 0.1433 0.2307

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